메뉴 건너뛰기




Volumn 86, Issue , 2007, Pages 1-31

Springer Series in Chemical Physics: Introduction

Author keywords

[No Author keywords available]

Indexed keywords


EID: 63049119302     PISSN: 01726218     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-3-540-38448-9_1     Document Type: Editorial
Times cited : (15)

References (143)
  • 1
    • 33646471468 scopus 로고
    • Statistical mechanics of fluid mixtures
    • Kirkwood, J. G., Statistical mechanics of fluid mixtures, J. Chem. Phys. 1935, 3, 300-313
    • (1935) J. Chem. Phys , vol.3 , pp. 300-313
    • Kirkwood, J.G.1
  • 2
    • 0004179021 scopus 로고
    • Alder, B. J, Ed, Gordon and Breach: New York
    • Kirkwood, J. G., in Theory of Liquids, Alder, B. J., Ed., Gordon and Breach: New York, 1968
    • (1968) Theory of Liquids
    • Kirkwood, J.G.1
  • 3
  • 4
    • 36849122972 scopus 로고
    • High-temperature equation of state by a perturbation method. I. Nonpolar gases
    • Zwanzig, R. W., High-temperature equation of state by a perturbation method. I. Nonpolar gases, J. Chem. Phys. 1954, 22, 1420-1426
    • (1954) J. Chem. Phys , vol.22 , pp. 1420-1426
    • Zwanzig, R.W.1
  • 6
    • 0042640726 scopus 로고
    • Some topics in the theory of fluids
    • Widom, B., Some topics in the theory of fluids, J. Chem. Phys. 1963, 39, 2808-2812
    • (1963) J. Chem. Phys , vol.39 , pp. 2808-2812
    • Widom, B.1
  • 7
    • 33847089287 scopus 로고
    • Monte Carlo calculations in the isothermal-isobaric ensemble. 1. Liquid water
    • Owicki, J. C.; Scheraga, H. A., Monte Carlo calculations in the isothermal-isobaric ensemble. 1. Liquid water, J. Am. Chem. Soc. 1977, 99, 7403-7412
    • (1977) J. Am. Chem. Soc , vol.99 , pp. 7403-7412
    • Owicki, J.C.1    Scheraga, H.A.2
  • 8
    • 36849116054 scopus 로고
    • Machine calculation of thermodynamic properties of a simple fluid at supercritical temperatures
    • McDonald, I. R.; Singer, K., Machine calculation of thermodynamic properties of a simple fluid at supercritical temperatures, J. Chem. Phys. 1967, 47, 4766-4772
    • (1967) J. Chem. Phys , vol.47 , pp. 4766-4772
    • McDonald, I.R.1    Singer, K.2
  • 9
    • 0001838445 scopus 로고
    • Calculation of thermodynamic properties of liquid argon from Lennard-Jones parameters by a Monte Carlo method
    • McDonald, I. R.; Singer, K., Calculation of thermodynamic properties of liquid argon from Lennard-Jones parameters by a Monte Carlo method, Discuss. Faraday Soc. 1967, 43, 40-49
    • (1967) Discuss. Faraday Soc , vol.43 , pp. 40-49
    • McDonald, I.R.1    Singer, K.2
  • 10
    • 36849102835 scopus 로고
    • Monte Carlo estimation of the free energy by multistage sampling
    • Valleau, J. P.; Card, D. N., Monte Carlo estimation of the free energy by multistage sampling, J. Chem. Phys. 1972, 57, 5457-5462
    • (1972) J. Chem. Phys , vol.57 , pp. 5457-5462
    • Valleau, J.P.1    Card, D.N.2
  • 11
    • 5244304444 scopus 로고
    • Efficient estimation of free energy differences from Monte Carlo data
    • Bennett, C. H., Efficient estimation of free energy differences from Monte Carlo data, J. Comput. Phys. 1976, 22, 245-268
    • (1976) J. Comput. Phys , vol.22 , pp. 245-268
    • Bennett, C.H.1
  • 12
    • 0342929614 scopus 로고
    • Nonphysical sampling distributions in Monte Carlo free energy estimation: Umbrella sampling
    • Torrie, G. M.; Valleau, J. P., Nonphysical sampling distributions in Monte Carlo free energy estimation: Umbrella sampling, J. Comput. Phys. 1977, 23, 187-199
    • (1977) J. Comput. Phys , vol.23 , pp. 187-199
    • Torrie, G.M.1    Valleau, J.P.2
  • 13
    • 36849108317 scopus 로고
    • Perturbation theory and equation of state for fluids: The square-well potential
    • Barker, J. A.; Henderson, D., Perturbation theory and equation of state for fluids: the square-well potential, J. Chem. Phys. 1967, 47, 2856-2861
    • (1967) J. Chem. Phys , vol.47 , pp. 2856-2861
    • Barker, J.A.1    Henderson, D.2
  • 14
    • 36849103820 scopus 로고
    • Role of repulsive forces in determining the equilibrium structure of simple liquids
    • Weeks, J. D.; Chandler, D.; Andersen, H. C., Role of repulsive forces in determining the equilibrium structure of simple liquids, J. Phys. Chem. 1971, 54, 5237-5247
    • (1971) J. Phys. Chem , vol.54 , pp. 5237-5247
    • Weeks, J.D.1    Chandler, D.2    Andersen, H.C.3
  • 15
    • 36749120002 scopus 로고
    • Theory of hydrophobic effect
    • Pratt, L. R.; Chandler, D., Theory of hydrophobic effect, J. Chem. Phys. 1977, 67, 3683-3704
    • (1977) J. Chem. Phys , vol.67 , pp. 3683-3704
    • Pratt, L.R.1    Chandler, D.2
  • 16
    • 51149205329 scopus 로고
    • Theory and Monte Carlo simulation of physical clusters in the imperfect vapor
    • Lee, J. K.; Barker, J. A.; Abraham, F. F., Theory and Monte Carlo simulation of physical clusters in the imperfect vapor, J. Chem. Phys. 1973, 58, 3166-3180
    • (1973) J. Chem. Phys , vol.58 , pp. 3166-3180
    • Lee, J.K.1    Barker, J.A.2    Abraham, F.F.3
  • 18
    • 36849100464 scopus 로고
    • Molecular dynamics studies of the properties of small clusters of argon atoms
    • McGinty, D. J., Molecular dynamics studies of the properties of small clusters of argon atoms, J. Chem. Phys. 1973, 58, 4733-4742
    • (1973) J. Chem. Phys , vol.58 , pp. 4733-4742
    • McGinty, D.J.1
  • 19
    • 33947094574 scopus 로고
    • Ab initio calculation of the free energy of liquid water
    • Mezei, M.; Swaminathan, S.; Beveridge, D. L., Ab initio calculation of the free energy of liquid water, J. Am. Chem. Soc. 1978, 100, 3255-3256
    • (1978) J. Am. Chem. Soc , vol.100 , pp. 3255-3256
    • Mezei, M.1    Swaminathan, S.2    Beveridge, D.L.3
  • 20
    • 0000172525 scopus 로고
    • Excess free energy of different water models computed by Monte Carlo methods
    • Mezei, M., Excess free energy of different water models computed by Monte Carlo methods, Mol. Phys. 1982, 47, 1307-1315
    • (1982) Mol. Phys , vol.47 , pp. 1307-1315
    • Mezei, M.1
  • 21
    • 0001060458 scopus 로고
    • A Monte Carlo method for obtaining the interionic potential of mean force in ionic solution
    • Patey, G. N.; Valleau, J. P., A Monte Carlo method for obtaining the interionic potential of mean force in ionic solution, J. Chem. Phys. 1975, 63, 2334-2339
    • (1975) J. Chem. Phys , vol.63 , pp. 2334-2339
    • Patey, G.N.1    Valleau, J.P.2
  • 22
    • 11644271031 scopus 로고
    • Monte Carlo studies on the hydrophobic hydration in dilute aqueous solutions on nonpolar molecules
    • Okazaki, S.; Nakanishi, K.; Touhara, H., Monte Carlo studies on the hydrophobic hydration in dilute aqueous solutions on nonpolar molecules, J. Theor. Biol. 1979, 71, 2421-2429
    • (1979) J. Theor. Biol , vol.71 , pp. 2421-2429
    • Okazaki, S.1    Nakanishi, K.2    Touhara, H.3
  • 23
    • 36749108636 scopus 로고
    • A Monte Carlo simulation of the hydrophobic effect
    • Pangali, C. S.; Rao, M.; Berne, B. J., A Monte Carlo simulation of the hydrophobic effect, J. Chem. Phys. 1979, 71, 2975-2981
    • (1979) J. Chem. Phys , vol.71 , pp. 2975-2981
    • Pangali, C.S.1    Rao, M.2    Berne, B.J.3
  • 24
    • 0000768020 scopus 로고    scopus 로고
    • Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions
    • Chipot, C.; Kollman, P. A.; Pearlman, D. A., Alternative approaches to potential of mean force calculations: free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions, J. Comput. Chem. 1996, 17, 1112-1131
    • (1996) J. Comput. Chem , vol.17 , pp. 1112-1131
    • Chipot, C.1    Kollman, P.A.2    Pearlman, D.A.3
  • 25
    • 0344227487 scopus 로고
    • Thermodynamics of cavity formation in water: A molecular dynamics study
    • Postma, J. P. M.; Berendsen, H. J. C.; Haak, J. R., Thermodynamics of cavity formation in water: a molecular dynamics study, Faraday Symp. Chem. Soc. 1982, 17, 55-67
    • (1982) Faraday Symp. Chem. Soc , vol.17 , pp. 55-67
    • Postma, J.P.M.1    Berendsen, H.J.C.2    Haak, J.R.3
  • 26
    • 36749109235 scopus 로고
    • The surface tension of water: A Monte Carlo calculation using an umbrella sampling algorithm
    • Lee, C. Y.; Scott, H. L., The surface tension of water: a Monte Carlo calculation using an umbrella sampling algorithm, J. Chem. Phys. 1980, 73, 4591-4596
    • (1980) J. Chem. Phys , vol.73 , pp. 4591-4596
    • Lee, C.Y.1    Scott, H.L.2
  • 27
    • 0000891929 scopus 로고
    • Energy difference functions in Monte Carlo simulations: Application to the calculation of free energy of liquid nitrogen. II. The calculation of fluctuation in Monte Carlo averages
    • Quirke, N.; Jacucci, G., Energy difference functions in Monte Carlo simulations: application to the calculation of free energy of liquid nitrogen. II. The calculation of fluctuation in Monte Carlo averages, Mol. Phys. 1982, 45, 823-838
    • (1982) Mol. Phys , vol.45 , pp. 823-838
    • Quirke, N.1    Jacucci, G.2
  • 28
    • 6744231939 scopus 로고
    • The chemical potential in dense fluids and fluid mixtures via computer simulation
    • Shing, K. S.; Gubbins, K. E., The chemical potential in dense fluids and fluid mixtures via computer simulation, Mol. Phys. 1982, 46, 1109-1128
    • (1982) Mol. Phys , vol.46 , pp. 1109-1128
    • Shing, K.S.1    Gubbins, K.E.2
  • 29
    • 0007836334 scopus 로고
    • Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron transfer and proton transfer reactions
    • Warshel, A., Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron transfer and proton transfer reactions, J. Phys. Chem. 1982, 86, 2218-2224
    • (1982) J. Phys. Chem , vol.86 , pp. 2218-2224
    • Warshel, A.1
  • 31
    • 0021582448 scopus 로고
    • Ligand-receptor interactions
    • Tembe, B. L.; McCammon, J. A., Ligand-receptor interactions, Comput. Chem. 1984, 8, 281-283
    • (1984) Comput. Chem , vol.8 , pp. 281-283
    • Tembe, B.L.1    McCammon, J.A.2
  • 32
    • 0004504539 scopus 로고
    • Monte Carlo simulation of differences in free energies of hydration
    • Jorgensen, W. L.; Ravimohan, C., Monte Carlo simulation of differences in free energies of hydration, J. Chem. Phys. 1985, 83, 3050-3054
    • (1985) J. Chem. Phys , vol.83 , pp. 3050-3054
    • Jorgensen, W.L.1    Ravimohan, C.2
  • 34
    • 33845183931 scopus 로고
    • a calculations and the hydration of organic anions
    • a calculations and the hydration of organic anions, J. Am. Chem. Soc. 1989, 111, 4190-4197
    • (1989) J. Am. Chem. Soc , vol.111 , pp. 4190-4197
    • Jorgensen, W.L.1    Briggs, J.M.2
  • 36
    • 0001087856 scopus 로고
    • Calculation of free energy surfaces using the methods of thermodynamic perturbation theory
    • Tobias, D. J.; Brooks III, C. L., Calculation of free energy surfaces using the methods of thermodynamic perturbation theory, Chem. Phys. Lett. 1987, 142, 472-476
    • (1987) Chem. Phys. Lett , vol.142 , pp. 472-476
    • Tobias, D.J.1    Brooks III, C.L.2
  • 37
    • 0023346161 scopus 로고
    • Free energy calculations by computer simulation
    • Bash, P. A.; Singh, U. C.; Langridge, R.; Kollman, P. A., Free energy calculations by computer simulation, Science 1987, 236, 564-568
    • (1987) Science , vol.236 , pp. 564-568
    • Bash, P.A.1    Singh, U.C.2    Langridge, R.3    Kollman, P.A.4
  • 38
    • 0023106632 scopus 로고
    • Calculation of the relative change in binding free energy of a protein-inhibitor complex
    • Bash, P. A.; Singh, U. C.; Brown, F. K.; Langridge, R.; Kollman, P. A., Calculation of the relative change in binding free energy of a protein-inhibitor complex, Science 1987, 235, 574-576
    • (1987) Science , vol.235 , pp. 574-576
    • Bash, P.A.1    Singh, U.C.2    Brown, F.K.3    Langridge, R.4    Kollman, P.A.5
  • 39
    • 0023262075 scopus 로고
    • Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin
    • Rao, B. G.; Singh, U. C.; Bash, P. A.; Kollman, P. A., Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin, Nature 1987, 328, 551-554
    • (1987) Nature , vol.328 , pp. 551-554
    • Rao, B.G.1    Singh, U.C.2    Bash, P.A.3    Kollman, P.A.4
  • 40
    • 0000713081 scopus 로고    scopus 로고
    • 3 in the gas phase, J. Am. Chem. Soc. 1987, 109, 1607-1611
    • 3 in the gas phase, J. Am. Chem. Soc. 1987, 109, 1607-1611
  • 41
    • 4243754128 scopus 로고    scopus 로고
    • Nonequilibrium equality for free energy differences
    • Jarzynski, C., Nonequilibrium equality for free energy differences, Phys. Rev. Lett. 1997, 78, 2690-2693
    • (1997) Phys. Rev. Lett , vol.78 , pp. 2690-2693
    • Jarzynski, C.1
  • 43
    • 0001661731 scopus 로고
    • Thermodynamics of aqueous solvation: Solution properties of alchohols and alkanes
    • Fleischman, S. H.; Brooks III, C. L., Thermodynamics of aqueous solvation: Solution properties of alchohols and alkanes, J. Chem. Phys. 1987, 87, 3029-3037
    • (1987) J. Chem. Phys , vol.87 , pp. 3029-3037
    • Fleischman, S.H.1    Brooks III, C.L.2
  • 44
    • 0038001529 scopus 로고    scopus 로고
    • Staging is more important than perturbation method for computation of enthalpy and entropy changes in complex systems
    • Lu, N.; Kofke, D. A.; Woolf, T. B., Staging is more important than perturbation method for computation of enthalpy and entropy changes in complex systems, J. Phys. Chem. B 2003, 107, 5598-5611
    • (2003) J. Phys. Chem. B , vol.107 , pp. 5598-5611
    • Lu, N.1    Kofke, D.A.2    Woolf, T.B.3
  • 46
    • 0001563899 scopus 로고
    • Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations
    • Straatsma, T. P.; Berendsen, H. J. C., Free energy of ionic hydration: analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations, J. Chem. Phys. 1988, 89, 5876-5886
    • (1988) J. Chem. Phys , vol.89 , pp. 5876-5886
    • Straatsma, T.P.1    Berendsen, H.J.C.2
  • 47
    • 4344690336 scopus 로고
    • Calculations of relative free energy surfaces in configuration space using an integration method
    • Wang, C. X.; Liu, H. Y.; Shi, Y. Y.; Huang, F. H., Calculations of relative free energy surfaces in configuration space using an integration method, Chem. Phys. Lett. 1991, 179, 475-478
    • (1991) Chem. Phys. Lett , vol.179 , pp. 475-478
    • Wang, C.X.1    Liu, H.Y.2    Shi, Y.Y.3    Huang, F.H.4
  • 49
    • 0009590921 scopus 로고
    • Free energy calculations, a breakthrough for modeling organic chemistry in solution
    • Jorgensen, W. L. Free energy calculations, a breakthrough for modeling organic chemistry in solution. Acc. Chem. Res. 1989, 22, 184-189
    • (1989) Acc. Chem. Res , vol.22 , pp. 184-189
    • Jorgensen, W.L.1
  • 50
    • 0024578173 scopus 로고
    • Free energy via molecular simulation: Applications to chemical and biomolecular systems
    • Beveridge, D. L.; DiCapua, F. M., Free energy via molecular simulation: applications to chemical and biomolecular systems, Annu. Rev. Biophys. Biophys. 1989, 18, 431-492
    • (1989) Annu. Rev. Biophys. Biophys , vol.18 , pp. 431-492
    • Beveridge, D.L.1    DiCapua, F.M.2
  • 52
    • 7044239742 scopus 로고
    • Free energy calculations: Applications to chemical and biochemical phenomena
    • Kollman, P. A., Free energy calculations: applications to chemical and biochemical phenomena, Chem. Rev. 1993, 93, 2395-2417
    • (1993) Chem. Rev , vol.93 , pp. 2395-2417
    • Kollman, P.A.1
  • 53
    • 33646987405 scopus 로고
    • Optimized Monte Carlo data analysis
    • Ferrenberg, A. M.; Swendsen, R. H., Optimized Monte Carlo data analysis, Phys. Rev. Lett. 1989, 63, 1195-1198
    • (1989) Phys. Rev. Lett , vol.63 , pp. 1195-1198
    • Ferrenberg, A.M.1    Swendsen, R.H.2
  • 54
    • 84986519238 scopus 로고
    • The weighted histogram analysis method for free energy calculations on biomolecules. I. The method
    • Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M., The weighted histogram analysis method for free energy calculations on biomolecules. I. The method, J. Comput. Chem. 1992, 13, 1011-1021
    • (1992) J. Comput. Chem , vol.13 , pp. 1011-1021
    • Kumar, S.1    Bouzida, D.2    Swendsen, R.H.3    Kollman, P.A.4    Rosenberg, J.M.5
  • 55
    • 4344606960 scopus 로고    scopus 로고
    • Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations
    • Bartels, C.; Karplus, M., Multidimensional adaptive umbrella sampling: applications to main chain and side chain peptide conformations, J. Comput. Chem. 1997, 18, 1450-1462
    • (1997) J. Comput. Chem , vol.18 , pp. 1450-1462
    • Bartels, C.1    Karplus, M.2
  • 56
    • 0001626776 scopus 로고
    • Adaptive umbrella sampling: Self-consistent determination of the non-Boltzmann bias
    • Mezei, M., Adaptive umbrella sampling: self-consistent determination of the non-Boltzmann bias, J. Comput. Phys. 1987, 68, 237-248
    • (1987) J. Comput. Phys , vol.68 , pp. 237-248
    • Mezei, M.1
  • 57
    • 0000249851 scopus 로고
    • Avoiding singularities and neumerical instabilities in free energy calculations based on molecular simulations
    • Beutler, T. C.; Mark, A. E.; van Schaik, R. C.; Gerber, P. R.; van Gunsteren, W. F., Avoiding singularities and neumerical instabilities in free energy calculations based on molecular simulations, Chem. Phys. Lett. 1994, 222, 529-539
    • (1994) Chem. Phys. Lett , vol.222 , pp. 529-539
    • Beutler, T.C.1    Mark, A.E.2    van Schaik, R.C.3    Gerber, P.R.4    van Gunsteren, W.F.5
  • 58
    • 33751143432 scopus 로고    scopus 로고
    • Free energy of ionic hydration
    • Hummer, G.; Pratt, L.; Garcia, A. E., Free energy of ionic hydration, J. Phys. Chem. 1996, 100, 1206-1215
    • (1996) J. Phys. Chem , vol.100 , pp. 1206-1215
    • Hummer, G.1    Pratt, L.2    Garcia, A.E.3
  • 60
    • 0343999855 scopus 로고
    • Investigation of phase transitions in argon and coulomb gas by the Monte Carlo method using an isothermally isobaric ensemble, High Temp
    • Vorontsov-Velyaminov, P. N.; Elyashevich, A. M.; Morgenshtern, L. A.; Chasovskikh, V. P., Investigation of phase transitions in argon and coulomb gas by the Monte Carlo method using an isothermally isobaric ensemble, High Temp. USSR 1970, 8, 261-268
    • (1970) USSR , vol.8 , pp. 261-268
    • Vorontsov-Velyaminov, P.N.1    Elyashevich, A.M.2    Morgenshtern, L.A.3    Chasovskikh, V.P.4
  • 61
    • 33744713394 scopus 로고
    • Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid
    • Adams, D. J., Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid, Mol. Phys. 1975, 29, 307-311
    • (1975) Mol. Phys , vol.29 , pp. 307-311
    • Adams, D.J.1
  • 62
    • 36549098394 scopus 로고
    • New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
    • Frenkel, D.; Ladd, A. J. C., New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres, J. Chem. Phys. 1984, 81, 3188-3193
    • (1984) J. Chem. Phys , vol.81 , pp. 3188-3193
    • Frenkel, D.1    Ladd, A.J.C.2
  • 63
    • 84907891355 scopus 로고
    • Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
    • Panagiotopoulos, A. Z., Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble, Mol. Phys. 1987, 61, 813-826
    • (1987) Mol. Phys , vol.61 , pp. 813-826
    • Panagiotopoulos, A.Z.1
  • 64
    • 0000366719 scopus 로고
    • Critical-point and coexistence-curve properties of the Lennard-Jones fluid: A finite-size scaling study
    • Wilding, N. B., Critical-point and coexistence-curve properties of the Lennard-Jones fluid: a finite-size scaling study, Phys. Rev. E 1995, 52, 602-611
    • (1995) Phys. Rev. E , vol.52 , pp. 602-611
    • Wilding, N.B.1
  • 65
    • 79551611475 scopus 로고
    • Gibbs-Duhem integration: A new method for direct evaluation of phase coexistence by molecular simulation
    • Kofke, D. A., Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation, Mol. Phys. 1993, 78, 1331-1336
    • (1993) Mol. Phys , vol.78 , pp. 1331-1336
    • Kofke, D.A.1
  • 66
    • 36449005776 scopus 로고
    • The overlooked bond-stretching contribution in free energy perturbation calculations
    • Pearlman, D. A.; Kollman, P. A., The overlooked bond-stretching contribution in free energy perturbation calculations, J. Chem. Phys. 1991, 94, 4532-4545
    • (1991) J. Chem. Phys , vol.94 , pp. 4532-4545
    • Pearlman, D.A.1    Kollman, P.A.2
  • 67
    • 0000204832 scopus 로고    scopus 로고
    • The Jacobian factor in free energy simulations
    • Boresch, S.; Karplus, M., The Jacobian factor in free energy simulations, J. Comp. Chem. 1996, 105, 5145-5154
    • (1996) J. Comp. Chem , vol.105 , pp. 5145-5154
    • Boresch, S.1    Karplus, M.2
  • 68
    • 0016273821 scopus 로고
    • Classical statistical mechanics of constraints: A theorem and application to polymers
    • Fixman, M., Classical statistical mechanics of constraints: A theorem and application to polymers, Proc. Natl Acad. Sci. USA 1974, 71, 3050-3053
    • (1974) Proc. Natl Acad. Sci. USA , vol.71 , pp. 3050-3053
    • Fixman, M.1
  • 69
    • 18344362394 scopus 로고
    • On the use of classical statistical mechanics in the treatment of polymer chain conformation
    • Gō, N.; Scheraga, H. A. S., On the use of classical statistical mechanics in the treatment of polymer chain conformation, Macromolecules 1976, 9, 535-542
    • (1976) Macromolecules , vol.9 , pp. 535-542
    • Gō, N.1    Scheraga, H.A.S.2
  • 70
    • 0002531265 scopus 로고
    • Methods for calculation of free energies and binding constants: Successes and problems
    • Van Gunsteren, W. F, Weiner, P. K, Eds. Escom: The Netherlands
    • van Gunsteren, W. F. Methods for calculation of free energies and binding constants: successes and problems, in Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications, Van Gunsteren, W. F.; Weiner, P. K., Eds. Escom: The Netherlands, 1989, pp. 27-59
    • (1989) Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications , pp. 27-59
    • van Gunsteren, W.F.1
  • 71
    • 4243661501 scopus 로고
    • Constrained reaction coordinate dynamics for the simulation of rare events
    • Carter, E. A.; Ciccotti, G.; Hynes, J. T.; Kapral, R., Constrained reaction coordinate dynamics for the simulation of rare events, Chem. Phys. Lett. 1989, 156, 472-477
    • (1989) Chem. Phys. Lett , vol.156 , pp. 472-477
    • Carter, E.A.1    Ciccotti, G.2    Hynes, J.T.3    Kapral, R.4
  • 72
    • 0032529893 scopus 로고    scopus 로고
    • The calculation of free-energy differences by constrained molecular dynamics simulations
    • den Otter, W. K.; Briels, W. J., The calculation of free-energy differences by constrained molecular dynamics simulations, J. Chem. Phys. 1998, 109, 4139-4146
    • (1998) J. Chem. Phys , vol.109 , pp. 4139-4146
    • den Otter, W.K.1    Briels, W.J.2
  • 73
    • 0034691223 scopus 로고    scopus 로고
    • Free energy from molecular dynamics with multiple constraints
    • den Otter, W. K.; Briels, W. J., Free energy from molecular dynamics with multiple constraints, Mol. Phys. 2000, 98, 773-781
    • (2000) Mol. Phys , vol.98 , pp. 773-781
    • den Otter, W.K.1    Briels, W.J.2
  • 74
    • 0035935802 scopus 로고    scopus 로고
    • Calculating free energies using average force
    • Darve, E.; Pohorille, A., Calculating free energies using average force, J. Chem. Phys. 2001, 115, 9169-9183
    • (2001) J. Chem. Phys , vol.115 , pp. 9169-9183
    • Darve, E.1    Pohorille, A.2
  • 75
    • 4344660645 scopus 로고    scopus 로고
    • Overcoming free energy barriers using unconstrained molecular dynamics simulations
    • Hénin, J.; Chipot, C., Overcoming free energy barriers using unconstrained molecular dynamics simulations, J. Chem. Phys. 2004, 121, 2904-2914
    • (2004) J. Chem. Phys , vol.121 , pp. 2904-2914
    • Hénin, J.1    Chipot, C.2
  • 76
    • 29744459271 scopus 로고    scopus 로고
    • Exploring the free energy landscape of a short peptide using an average force
    • Chipot, C.; Hénin, J., Exploring the free energy landscape of a short peptide using an average force, J. Chem. Phys. 2005, 123, 244906
    • (2005) J. Chem. Phys , vol.123 , pp. 244906
    • Chipot, C.1    Hénin, J.2
  • 78
    • 4243613377 scopus 로고
    • Multicanonical ensemble: A new approach to simulate first-order phase transitions
    • Berg, B. A.; Neuhaus, T., Multicanonical ensemble: a new approach to simulate first-order phase transitions, Phys. Rev. Lett. 1992, 68, 9-12
    • (1992) Phys. Rev. Lett , vol.68 , pp. 9-12
    • Berg, B.A.1    Neuhaus, T.2
  • 79
    • 6644221271 scopus 로고    scopus 로고
    • An efficient, multiple range random walk algorithm to calculate the density of states
    • Wang, F.; Landau, D. P., An efficient, multiple range random walk algorithm to calculate the density of states, Phys. Rev. Lett. 2001, 86, 2050-2053
    • (2001) Phys. Rev. Lett , vol.86 , pp. 2050-2053
    • Wang, F.1    Landau, D.P.2
  • 80
    • 41349116285 scopus 로고    scopus 로고
    • Generalization of the Wang-Landau method for off-lattice simulations
    • Shell, M. S.; Debenedetti, P. G.; Panagiotopoulos, A. Z., Generalization of the Wang-Landau method for off-lattice simulations, Phys. Rev. E 2002, 90, 056703
    • (2002) Phys. Rev. E , vol.90 , pp. 056703
    • Shell, M.S.1    Debenedetti, P.G.2    Panagiotopoulos, A.Z.3
  • 81
    • 4043069497 scopus 로고    scopus 로고
    • Fast calculation of the density of states of a fluid by Monte Carlo simulations
    • Yan, Q.; de Pablo, J. J., Fast calculation of the density of states of a fluid by Monte Carlo simulations, Phys. Rev. Lett. 2003, 90, 035701
    • (2003) Phys. Rev. Lett , vol.90 , pp. 035701
    • Yan, Q.1    de Pablo, J.J.2
  • 82
    • 0001193480 scopus 로고
    • A study of the multi-canonical Monte Carlo method
    • Smith, G. R.; Bruce, A. D., A study of the multi-canonical Monte Carlo method, J. Phys. A 1995, 28, 6623-6643
    • (1995) J. Phys. A , vol.28 , pp. 6623-6643
    • Smith, G.R.1    Bruce, A.D.2
  • 83
    • 4243643409 scopus 로고    scopus 로고
    • Multicanonical Monte Carlo study of solid-solid phase coexistence in a model colloid
    • Smith, G. R.; Bruce, A. D., Multicanonical Monte Carlo study of solid-solid phase coexistence in a model colloid, Phys. Rev. E 1996, 53, 6530
    • (1996) Phys. Rev. E , vol.53 , pp. 6530
    • Smith, G.R.1    Bruce, A.D.2
  • 84
    • 0001616629 scopus 로고
    • The Coulombic phase transition: Density-scaling Monte Carlo
    • Valleau, J. P. The Coulombic phase transition: density-scaling Monte Carlo. J. Chem. Phys. 1991, 95, 584-589
    • (1991) J. Chem. Phys , vol.95 , pp. 584-589
    • Valleau, J.P.1
  • 85
    • 18144421516 scopus 로고    scopus 로고
    • Temperature-and-density-scaling Monte-Carlo: Methodology and the canonical thermodynamics of Lennard-Jonesium
    • Valleau, J. P. Temperature-and-density-scaling Monte-Carlo: methodology and the canonical thermodynamics of Lennard-Jonesium. Mol. Sim. 2005, 31, 223-253
    • (2005) Mol. Sim , vol.31 , pp. 223-253
    • Valleau, J.P.1
  • 86
    • 0001692244 scopus 로고    scopus 로고
    • λ-dynamics: A new approach to free energy calculations
    • Kong, X.; Brooks III, C. L., λ-dynamics: a new approach to free energy calculations, J. Chem. Phys. 1996, 105, 2414-2423
    • (1996) J. Chem. Phys , vol.105 , pp. 2414-2423
    • Kong, X.1    Brooks III, C.L.2
  • 87
    • 0141788820 scopus 로고    scopus 로고
    • Generalized ensembles serve to improve the convergence of free energy simulations
    • Bitetti-Putzer, R.; Yang, W.; Karplus, M., Generalized ensembles serve to improve the convergence of free energy simulations, Chem. Phys. Lett. 2003, 377, 633-641
    • (2003) Chem. Phys. Lett , vol.377 , pp. 633-641
    • Bitetti-Putzer, R.1    Yang, W.2    Karplus, M.3
  • 88
    • 36549099979 scopus 로고
    • Reducing quasi-ergodic behavior in Monte Carlo simulations by J-walking: Applications to atomic clusters
    • Frantz, D.D.; Freeman, D.L.; Doll, J.D., Reducing quasi-ergodic behavior in Monte Carlo simulations by J-walking: applications to atomic clusters, J. Chem. Phys. 1990, 93, 2769-2784
    • (1990) J. Chem. Phys , vol.93 , pp. 2769-2784
    • Frantz, D.D.1    Freeman, D.L.2    Doll, J.D.3
  • 90
    • 33644899039 scopus 로고
    • Simulated tempering: A new Monte Carlo scheme
    • Marinari, E.; Parisi, G., Simulated tempering: a new Monte Carlo scheme, Europhys. Lett. 1992, 19, 451-458
    • (1992) Europhys. Lett , vol.19 , pp. 451-458
    • Marinari, E.1    Parisi, G.2
  • 91
    • 0031578972 scopus 로고    scopus 로고
    • Parallel tempering algorithm for conformational studies of biological molecules
    • Hansmann, U. H. E., Parallel tempering algorithm for conformational studies of biological molecules, Chem. Phys. Lett. 1997, 281, 140-150
    • (1997) Chem. Phys. Lett , vol.281 , pp. 140-150
    • Hansmann, U.H.E.1
  • 92
    • 36449006131 scopus 로고
    • Modeling side chains in peptides and proteins: Application of the locally enhanced sampling technique and the simulated annealing methods to find minimum energy conformations
    • Roitberg, A.; Elber, R., Modeling side chains in peptides and proteins: application of the locally enhanced sampling technique and the simulated annealing methods to find minimum energy conformations, J. Chem. Phys. 1991, 95, 9277-9287
    • (1991) J. Chem. Phys , vol.95 , pp. 9277-9287
    • Roitberg, A.1    Elber, R.2
  • 93
    • 0004162305 scopus 로고
    • Locally enhanced sampling in free energy calculations: Application of mean field approximation to accurate calculation of free energy differences
    • Verkhivker, G.; Elber, R.; Nowak, W., Locally enhanced sampling in free energy calculations: application of mean field approximation to accurate calculation of free energy differences, J. Chem. Phys. 1992, 97, 7838-7841
    • (1992) J. Chem. Phys , vol.97 , pp. 7838-7841
    • Verkhivker, G.1    Elber, R.2    Nowak, W.3
  • 95
    • 0025697650 scopus 로고
    • Cavities in molecular liquids and the theory of hydrophobic solubilities
    • Pohorille, A.; Pratt, L. R., Cavities in molecular liquids and the theory of hydrophobic solubilities, J. Am. Chem. Soc. 1990, 112, 5066-5074
    • (1990) J. Am. Chem. Soc , vol.112 , pp. 5066-5074
    • Pohorille, A.1    Pratt, L.R.2
  • 96
    • 0026588145 scopus 로고
    • Theory of hydrophobicity: Transient cavities in molecular liquids
    • Pratt, L. R.; Pohorille, A., Theory of hydrophobicity: Transient cavities in molecular liquids, Proc. Natl Acad. Sci. USA 1992, 89, 2995-2999
    • (1992) Proc. Natl Acad. Sci. USA , vol.89 , pp. 2995-2999
    • Pratt, L.R.1    Pohorille, A.2
  • 97
    • 0035969719 scopus 로고    scopus 로고
    • Quasi-chemical theory for the statistical thermodynamics of the hard-sphere fluid
    • Pratt, L. R.; LaViolette, R. A.; Gomez, M. A.; Gentile, M. E., Quasi-chemical theory for the statistical thermodynamics of the hard-sphere fluid, J. Phys. Chem. B 2001, 105, 11662-11668
    • (2001) J. Phys. Chem. B , vol.105 , pp. 11662-11668
    • Pratt, L.R.1    LaViolette, R.A.2    Gomez, M.A.3    Gentile, M.E.4
  • 98
    • 0043014528 scopus 로고    scopus 로고
    • Absolute hydration free energies ofions, ion-water clusters and quasichemical theory
    • Asthagiri, D.; Pratt, L. R.; Ashbaugh, H. S., Absolute hydration free energies ofions, ion-water clusters and quasichemical theory, J. Chem. Phys. 2003, 119, 2702-2708
    • (2003) J. Chem. Phys , vol.119 , pp. 2702-2708
    • Asthagiri, D.1    Pratt, L.R.2    Ashbaugh, H.S.3
  • 99
    • 4244116139 scopus 로고    scopus 로고
    • Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach
    • Jarzynski, C., Equilibrium free-energy differences from nonequilibrium measurements: a master-equation approach, Phys. Rev. E 1997, 56, 5018-5035
    • (1997) Phys. Rev. E , vol.56 , pp. 5018-5035
    • Jarzynski, C.1
  • 100
    • 0000765761 scopus 로고    scopus 로고
    • Entropy production fluctuation theorem and the nonequilibrium work relation for free energy differences
    • Crooks, G. E., Entropy production fluctuation theorem and the nonequilibrium work relation for free energy differences, Phys. Rev. E 1999, 60, 2721-2726
    • (1999) Phys. Rev. E , vol.60 , pp. 2721-2726
    • Crooks, G.E.1
  • 101
    • 0037109040 scopus 로고    scopus 로고
    • A two-state kinetic model for the unfolding of single molecules by mechanical force
    • Ritort, F.; Bustamante, C.; Tinoco Jr., I., A two-state kinetic model for the unfolding of single molecules by mechanical force, Proc. Natl Acad. Sci. USA 2002, 99, 13544-13548
    • (2002) Proc. Natl Acad. Sci. USA , vol.99 , pp. 13544-13548
    • Ritort, F.1    Bustamante, C.2    Tinoco Jr., I.3
  • 102
    • 0035957434 scopus 로고    scopus 로고
    • Free energy reconstruction from nonequilibrium single-molecule pulling experiments
    • Hummer, G.; Szabo, A., Free energy reconstruction from nonequilibrium single-molecule pulling experiments, Proc. Natl Acad. Sci. USA 2001, 98, 3658-3661
    • (2001) Proc. Natl Acad. Sci. USA , vol.98 , pp. 3658-3661
    • Hummer, G.1    Szabo, A.2
  • 103
    • 0002174423 scopus 로고    scopus 로고
    • Steered molecular dynamics
    • Computational Molecular Dynamics: Challenges, Methods, Ideas, Deuflhard, P, Hermans, J, Leimkuhler, B, Mark, A. E, Skeel, R, Reich, S, Eds, Springer: Berlin, Heidelberg, New York
    • Izrailev, S.; Stepaniants, S.; Isralewitz, B.; Kosztin, D.; Lu, H.; Molnar, F.; Wriggers, W.; Schulten, K., Steered molecular dynamics, in Computational Molecular Dynamics: Challenges, Methods, Ideas, Deuflhard, P.; Hermans, J.; Leimkuhler, B.; Mark, A. E.; Skeel, R.; Reich, S., Eds., vol. 4, Lecture Notes in Computational Science and Engineering. Springer: Berlin, Heidelberg, New York, 1998, pp. 39-65
    • (1998) Lecture Notes in Computational Science and Engineering , vol.4 , pp. 39-65
    • Izrailev, S.1    Stepaniants, S.2    Isralewitz, B.3    Kosztin, D.4    Lu, H.5    Molnar, F.6    Wriggers, W.7    Schulten, K.8
  • 105
    • 3042688939 scopus 로고    scopus 로고
    • Single-ensemble nonequilibrium pathsampling estimates of free energy differences
    • Ytreberg, F. M.; Zuckerman, D. M., Single-ensemble nonequilibrium pathsampling estimates of free energy differences, J. Chem. Phys. 2004, 120, 10876-10879
    • (2004) J. Chem. Phys , vol.120 , pp. 10876-10879
    • Ytreberg, F.M.1    Zuckerman, D.M.2
  • 106
    • 0000234309 scopus 로고
    • Molecular dynamics free energy perturbation calculations. Influence of nonbonded parameters on the free energy of hydration of charged and neutral species
    • Chipot, C.; Millot, C.;Maigret, B.; Kollman, P. A., Molecular dynamics free energy perturbation calculations. Influence of nonbonded parameters on the free energy of hydration of charged and neutral species, J. Phys. Chem. 1994, 98, 11362-11372
    • (1994) J. Phys. Chem , vol.98 , pp. 11362-11372
    • Chipot, C.1    Millot, C.2    Maigret, B.3    Kollman, P.A.4
  • 107
    • 18744379822 scopus 로고    scopus 로고
    • Theory of a systematic computational error in free energy differences
    • Zuckerman, D.M.; Woolf, T.B., Theory of a systematic computational error in free energy differences, Phys. Rev. Lett. 2002, 89
    • (2002) Phys. Rev. Lett , vol.89
    • Zuckerman, D.M.1    Woolf, T.B.2
  • 108
    • 0345763766 scopus 로고    scopus 로고
    • Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods
    • Lu, N.; Kofke, D. A.; Woolf, T. B., Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods, J. Comput. Chem. 2003, 25, 28-39
    • (2003) J. Comput. Chem , vol.25 , pp. 28-39
    • Lu, N.1    Kofke, D.A.2    Woolf, T.B.3
  • 109
    • 63049120373 scopus 로고    scopus 로고
    • Chipot, C., Free energy calculations in biological systems. How useful are they in practice? in New Algorithms for Macromolecular Simulation, Leimkuhler, B.; Chipot, C.; Elber, R.; Laaksonen, A.; Mark, A. E.; Schlick, T.; Schütte, C.; Skeel, R., Eds., 49. Springer: Berlin, Heidelberg, New York, 2005, pp. 183-209
    • Chipot, C., Free energy calculations in biological systems. How useful are they in practice? in New Algorithms for Macromolecular Simulation, Leimkuhler, B.; Chipot, C.; Elber, R.; Laaksonen, A.; Mark, A. E.; Schlick, T.; Schütte, C.; Skeel, R., Eds., vol. 49. Springer: Berlin, Heidelberg, New York, 2005, pp. 183-209
  • 110
    • 0028155689 scopus 로고
    • A new method for predicting binding affinity in computer-aided drug design
    • Åqvist, J.; Medina, C.; Sammuelsson, J. E., A new method for predicting binding affinity in computer-aided drug design, Protein Eng. 1994, 7, 385-391
    • (1994) Protein Eng , vol.7 , pp. 385-391
    • Åqvist, J.1    Medina, C.2    Sammuelsson, J.E.3
  • 111
    • 0031058541 scopus 로고    scopus 로고
    • The statistical-thermodynamic basis for computation of binding affinities: A critical review
    • Gilson, M. K.; Given, J. A.; Bush, B. L.; McCammon, J. A., The statistical-thermodynamic basis for computation of binding affinities: a critical review, Biophys. J. 1997, 72, 1047-1069
    • (1997) Biophys. J , vol.72 , pp. 1047-1069
    • Gilson, M.K.1    Given, J.A.2    Bush, B.L.3    McCammon, J.A.4
  • 112
    • 0030887944 scopus 로고    scopus 로고
    • Inclusion of loss of translational and rotational freedom in theoretical estimates of free energies of binding. Application to a complex of benzene and mutant T4 lysozyme
    • Hermans, J.; Wang, L., Inclusion of loss of translational and rotational freedom in theoretical estimates of free energies of binding. Application to a complex of benzene and mutant T4 lysozyme, J. Am. Chem. Soc. 1997, 119, 2707-2714
    • (1997) J. Am. Chem. Soc , vol.119 , pp. 2707-2714
    • Hermans, J.1    Wang, L.2
  • 113
    • 0034728673 scopus 로고    scopus 로고
    • Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol and water
    • Duffy, E. M.; Jorgensen, W. L., Prediction of properties from simulations: free energies of solvation in hexadecane, octanol and water, J. Am. Chem. Soc. 2000, 122, 2878-2888
    • (2000) J. Am. Chem. Soc , vol.122 , pp. 2878-2888
    • Duffy, E.M.1    Jorgensen, W.L.2
  • 115
    • 0035846166 scopus 로고    scopus 로고
    • Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system
    • Pearlman, D. A.; Charifson, P. S., Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system, J. Med. Chem. 2001, 44, 3417-3423
    • (2001) J. Med. Chem , vol.44 , pp. 3417-3423
    • Pearlman, D.A.1    Charifson, P.S.2
  • 116
    • 36449009782 scopus 로고
    • Predictions of free energy differences from a single simulation of the initial state
    • Smith, P. E.; van Gunsteren, W. F., Predictions of free energy differences from a single simulation of the initial state, J. Chem. Phys. 1994, 100, 577-585
    • (1994) J. Chem. Phys , vol.100 , pp. 577-585
    • Smith, P.E.1    van Gunsteren, W.F.2
  • 117
    • 18744411546 scopus 로고    scopus 로고
    • Free energies of ligand binding for structurally diverse compounds
    • Oostenbrink, C.; van Gunsteren, W. F., Free energies of ligand binding for structurally diverse compounds, Proc. Natl Acad. Sci. USA 2005, 102, 6750-6754
    • (2005) Proc. Natl Acad. Sci. USA , vol.102 , pp. 6750-6754
    • Oostenbrink, C.1    van Gunsteren, W.F.2
  • 118
    • 0001605134 scopus 로고    scopus 로고
    • The quasi-Gaussian entropy theory: Free energy calculations based on the potential energy distribution function
    • Amadei, A.; Apol, M. E. F.; Berendsen, H. J. C., The quasi-Gaussian entropy theory: free energy calculations based on the potential energy distribution function, J. Chem. Phys. 1996, 104, 1560-1574
    • (1996) J. Chem. Phys , vol.104 , pp. 1560-1574
    • Amadei, A.1    Apol, M.E.F.2    Berendsen, H.J.C.3
  • 119
    • 0031561292 scopus 로고    scopus 로고
    • Continuum treatment of long-range interactions in free energy calculations. Application to protein-ligand binding
    • Simonson, T.; Archontis, G.; Karplus, M., Continuum treatment of long-range interactions in free energy calculations. Application to protein-ligand binding, J. Phys. Chem. B 1997, 101, 8349-8362
    • (1997) J. Phys. Chem. B , vol.101 , pp. 8349-8362
    • Simonson, T.1    Archontis, G.2    Karplus, M.3
  • 120
    • 0347949637 scopus 로고    scopus 로고
    • Revisiting free energy calculations: A theoretical connection to MM/PBSA and direct calculation of the association free energy
    • Swanson, J. M. J.; Henchman, R. H.; McCammon, J. A., Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy, Biophys. J. 2004, 86, 67-74
    • (2004) Biophys. J , vol.86 , pp. 67-74
    • Swanson, J.M.J.1    Henchman, R.H.2    McCammon, J.A.3
  • 124
    • 0011984982 scopus 로고
    • Quantum path integral extension of Widom's test particle method for chemical potentials with application to isotope effects on hydrogen solubilities in model solids
    • Beck, T. L., Quantum path integral extension of Widom's test particle method for chemical potentials with application to isotope effects on hydrogen solubilities in model solids, J. Chem. Phys. 1992, 96, 7175-7177
    • (1992) J. Chem. Phys , vol.96 , pp. 7175-7177
    • Beck, T.L.1
  • 125
    • 3743059546 scopus 로고
    • The quantum potential distribution theorem
    • Grabert, H, Inomata, A, Schulman, L, Weiss, U, Eds, World Scientific: Singapore, pp
    • Beck, T. L.; Marchioro, T. L., The quantum potential distribution theorem, in Path integrals from meV to MeV: Tutzing 1992 (1993), Grabert, H.; Inomata, A.; Schulman, L.; Weiss, U., Eds., World Scientific: Singapore, pp. 238-243
    • (1993) Path integrals from meV to MeV: Tutzing 1992 , pp. 238-243
    • Beck, T.L.1    Marchioro, T.L.2
  • 126
    • 0000117196 scopus 로고    scopus 로고
    • Thermodynamic properties and phase equilibrium of fluid hydrogen from path integral simulations
    • Wang, Q.; Johnson, J. K.; Broughton, J. Q., Thermodynamic properties and phase equilibrium of fluid hydrogen from path integral simulations, Mol. Phys. 1996, 89, 1105-1119
    • (1996) Mol. Phys , vol.89 , pp. 1105-1119
    • Wang, Q.1    Johnson, J.K.2    Broughton, J.Q.3
  • 127
    • 0001434510 scopus 로고    scopus 로고
    • Path integral grand canonical Monte Carlo
    • Wang, Q.; Johnson, J. K.; Broughton, J. Q., Path integral grand canonical Monte Carlo, J. Chem. Phys. 1997, 107, 5108-5117
    • (1997) J. Chem. Phys , vol.107 , pp. 5108-5117
    • Wang, Q.1    Johnson, J.K.2    Broughton, J.Q.3
  • 128
    • 0036286654 scopus 로고    scopus 로고
    • Free energy simulations come of age: Protein-ligand recognition
    • Simonson, T.; Archontis, G.; Karplus, M., Free energy simulations come of age: protein-ligand recognition, Acc. Chem. Res. 2002, 35, 430-437
    • (2002) Acc. Chem. Res , vol.35 , pp. 430-437
    • Simonson, T.1    Archontis, G.2    Karplus, M.3
  • 129
    • 0037736706 scopus 로고    scopus 로고
    • Free energy calculations. the long and winding gilded road
    • Chipot, C.; Pearlman, D. A., Free energy calculations. the long and winding gilded road, Mol. Simul. 2002, 28, 1-12
    • (2002) Mol. Simul , vol.28 , pp. 1-12
    • Chipot, C.1    Pearlman, D.A.2
  • 130
    • 0030904524 scopus 로고    scopus 로고
    • Novel methods of sampling phase space in the simulation of biological systems
    • Berne, B. J.; Straub, J. E., Novel methods of sampling phase space in the simulation of biological systems, Curr. Opin. Struct. Biol. 1997, 7, 181-189
    • (1997) Curr. Opin. Struct. Biol , vol.7 , pp. 181-189
    • Berne, B.J.1    Straub, J.E.2
  • 131
    • 17044382128 scopus 로고    scopus 로고
    • Enhancing the accuracy, the efficiency and the scope of free energy simulations
    • Rodinger, T.; Pomès, R., Enhancing the accuracy, the efficiency and the scope of free energy simulations, Curr. Opin. Struct. Biol. 2005, 15, 164-170
    • (2005) Curr. Opin. Struct. Biol , vol.15 , pp. 164-170
    • Rodinger, T.1    Pomès, R.2
  • 137
    • 0000992948 scopus 로고
    • Laplace-transform technique for deriving thermodynamic equations from the classical microcanonical ensemble
    • Pearson, E. M.; Halicioglu, T.; Tiller, W. A., Laplace-transform technique for deriving thermodynamic equations from the classical microcanonical ensemble, Phys. Rev. A 1988, 32, 3030-3039
    • (1988) Phys. Rev. A , vol.32 , pp. 3030-3039
    • Pearson, E.M.1    Halicioglu, T.2    Tiller, W.A.3
  • 138
    • 0000435531 scopus 로고
    • Fundamental treatment of molecular-dynamics ensembles
    • Cagin, T.; Ray, J. R., Fundamental treatment of molecular-dynamics ensembles, Phys. Rev. A 1988, 37, 247-251
    • (1988) Phys. Rev. A , vol.37 , pp. 247-251
    • Cagin, T.1    Ray, J.R.2
  • 140
    • 0009915921 scopus 로고
    • Microcanonical ensemble Monte Carlo method
    • Ray, J. R., Microcanonical ensemble Monte Carlo method, Phys. Rev. A 1991, 44, 4061-4064
    • (1991) Phys. Rev. A , vol.44 , pp. 4061-4064
    • Ray, J.R.1
  • 141
    • 0032558916 scopus 로고    scopus 로고
    • Microcanonical Monte Carlo simulation of thermodynamic properties
    • Lustig, R., Microcanonical Monte Carlo simulation of thermodynamic properties, J. Chem. Phys. 1998, 109, 8816-8828
    • (1998) J. Chem. Phys , vol.109 , pp. 8816-8828
    • Lustig, R.1
  • 143
    • 0347497322 scopus 로고    scopus 로고
    • Springer: Berlin, Heidelberg, New York
    • Srinivasan, R., Importance Sampling, Springer: Berlin, Heidelberg, New York, 2002
    • (2002) Importance Sampling
    • Srinivasan, R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.