-
1
-
-
0026410002
-
Structural aspects of metal liganding to functional groups in proteins
-
Glusker, J. P. 1991. Structural aspects of metal liganding to functional groups in proteins. Adv. Protein Chem. 42:1-76.
-
(1991)
Adv. Protein Chem.
, vol.42
, pp. 1-76
-
-
Glusker, J.P.1
-
2
-
-
0003998388
-
-
Lide D. R. (Editor in Chief), Taylor and Francis, Boca Raton, FL
-
Lide, D. R. (Editor in Chief). 2008. CRC Handbook of Chemistry and Physics. Taylor and Francis, Boca Raton, FL.
-
(2008)
CRC Handbook of Chemistry and Physics.
-
-
-
4
-
-
0031028733
-
The water dipole moment in water clusters
-
Gregory, J. K., D. C. L. Clary, ., R. J. Saykally. 1997. The water dipole moment in water clusters. Science. 275:814-817.
-
(1997)
Science.
, vol.275
, pp. 814-817
-
-
Gregory, J.K.1
Clary, D.C.L.2
Saykally, R.J.3
-
6
-
-
33646387717
-
Specific ion effects at the air/water interface
-
Jungwirth, P., and D. J. Tobias. 2006. Specific ion effects at the air/water interface. Chem. Rev. 106:1259-1281.
-
(2006)
Chem. Rev.
, vol.106
, pp. 1259-1281
-
-
Jungwirth, P.1
Tobias, D.J.2
-
7
-
-
39349106336
-
Energies of ions in water and nanopores within density functional theory
-
Leung, K., and M. Marsman. 2007. Energies of ions in water and nanopores within density functional theory. J. Chem. Phys. 127:154722-154731.
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 154722-154731
-
-
Leung, K.1
Marsman, M.2
-
9
-
-
36749024620
-
Polarizable force fields: History, test cases, and prospects
-
Warshel, A., M. Kato, and A. V. Pisloakov. 2007. Polarizable force fields: history, test cases, and prospects. J. Chem. Theory Comput. 3:2034-2045.
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 2034-2045
-
-
Warshel, A.1
Kato, M.2
Pisloakov, A.V.3
-
10
-
-
36649024356
-
The effect of polarizability for understanding the molecular structure of aqueous interfaces
-
Wick, C. D., I. W. Kuo, ., L. X. Dang. 2007. The effect of polarizability for understanding the molecular structure of aqueous interfaces. J. Chem. Theor. Comp. 3:2002-2010.
-
(2007)
J. Chem. Theor. Comp.
, vol.3
, pp. 2002-2010
-
-
Wick, C.D.1
Kuo, I.W.2
Dang, L.X.3
-
11
-
-
36749099534
-
Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
-
Ohrn, A., and G. Karlstrom. 2007. Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles. J. Chem. Theor. Comp. 3:1993-2001.
-
(2007)
J. Chem. Theor. Comp.
, vol.3
, pp. 1993-2001
-
-
Ohrn, A.1
Karlstrom, G.2
-
12
-
-
33745509430
-
Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters
-
Dahlke, E. E., and D. J. Truhlar. 2006. Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters. J. Phys. Chem. B Lett. 110:10595-10601.
-
(2006)
J. Phys. Chem. B Lett.
, vol.110
, pp. 10595-10601
-
-
Dahlke, E.E.1
Truhlar, D.J.2
-
13
-
-
34248677074
-
Solvation of positive ions in water: The dominant role of water-water interaction
-
Krekeler, C., and L. Delle Site. 2007. Solvation of positive ions in water: the dominant role of water-water interaction. J. Phys. Condens. Matter. 19:192101-192107.
-
(2007)
J. Phys. Condens. Matter.
, vol.19
, pp. 192101-192107
-
-
Krekeler, C.1
Delle Site, L.2
-
14
-
-
0037071785
-
Potassiumpermeation through theKcsA channel: A density functional study
-
Guidoni, L., and P.Carloni. 2002.Potassiumpermeation through theKcsA channel: a density functional study. Biochim. Biophys. Acta. 1563:1-6.
-
(2002)
Biochim. Biophys. Acta.
, vol.1563
, pp. 1-6
-
-
Guidoni, L.1
Carloni, P.2
-
15
-
-
6944251055
-
Note on an approximation treatment for many-electron systems
-
Møller, C., and M. S. Plesset. 1934. Note on an approximation treatment for many-electron systems. Phys. Rev. 46:618-622.
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Møller, C.1
Plesset, M.S.2
-
18
-
-
0038626673
-
-
Gaussian, Wallingford, CT
-
Frisch, M. J., G. W. Trucks, ., J. A. Pople. 2004. Gaussian 03. Gaussian, Wallingford, CT.
-
(2004)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.2
Pople, J.A.3
-
19
-
-
56449119366
-
Structural transitions in ion coordination driven by changes in competition for ligand binding
-
Varma, S., and S. B. Rempe. 2008. Structural transitions in ion coordination driven by changes in competition for ligand binding. J. Am. Chem. Soc. 130:15405-15419.
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 15405-15419
-
-
Varma, S.1
Rempe, S.B.2
-
20
-
-
34548262701
-
Tuning ion coordination architectures to enable selective partitioning
-
Varma, S., and S. B. Rempe. 2007. Tuning ion coordination architectures to enable selective partitioning. Biophys. J. 93:1093-1099.
-
(2007)
Biophys. J.
, vol.93
, pp. 1093-1099
-
-
Varma, S.1
Rempe, S.B.2
-
21
-
-
33745753520
-
A fast and robust algorithm for Bader decomposition of charge density
-
Henkelman, G., A. Arnaldsson, and H. Jonsson. 2006. A fast and robust algorithm for Bader decomposition of charge density. Comput. Mater. Sci. 36:354-360.
-
(2006)
Comput. Mater. Sci.
, vol.36
, pp. 354-360
-
-
Henkelman, G.1
Arnaldsson, A.2
Jonsson, H.3
-
22
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning, J., and H. Thom. 1989. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90:1007-1023.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, J.1
Thom, H.2
-
23
-
-
33750615201
-
Polarization effects and charge transfer in the KcsA potassium channel
-
Bucher, D., S. Raugei, ., M. L. Klein. 2006. Polarization effects and charge transfer in the KcsA potassium channel. Biophys. Chem. 124:292-301.
-
(2006)
Biophys. Chem.
, vol.124
, pp. 292-301
-
-
Bucher, D.1
Raugei, S.2
Klein, M.L.3
-
25
-
-
0242364982
-
Calculation of free-energy differences from computer simulations of initial and final states
-
Hummer, G., and A. Szabo. 1996. Calculation of free-energy differences from computer simulations of initial and final states. J. Chem. Phys. 105:2004-2010.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 2004-2010
-
-
Hummer, G.1
Szabo, A.2
-
26
-
-
0035789518
-
GROMACS: A package for molecular simulation and trajectory analysis
-
Lindahl, E., B. Hess, and D. van der Spoel. 2001. GROMACS: a package for molecular simulation and trajectory analysis. J. Mol. Model. 7:306-313.
-
(2001)
J. Mol. Model.
, vol.7
, pp. 306-313
-
-
Lindahl, E.1
Hess, B.2
Spoel Der D.Van3
-
27
-
-
0344796204
-
Ion-water interaction potentials derived from free energy perturbation simulations
-
Aqvist, J. 1990. Ion-water interaction potentials derived from free energy perturbation simulations. J. Phys. Chem. 94:8021-8024.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8021-8024
-
-
Aqvist, J.1
-
28
-
-
0002775934
-
-
B. Pullman, editor. Reidel, Dordrecht, The Netherlands
-
Berendsen, H. J. C., J. P. M. Postma,., J. Hermans. 1981. Intermolecular Forces. B. Pullman, editor. Reidel, Dordrecht, The Netherlands.
-
(1981)
Termolecular Forces
-
-
Berendsen, H.J.C.1
Postma., J.P.M.2
Hermans, J.3
-
29
-
-
0029912748
-
Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
-
Jorgensen, W. L., D. S. Maxwell, and J. Tirado-Rives. 1996. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 118:11225-11236.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
31
-
-
33750822536
-
Coordination numbers of alkali metal ions in aqueous solutions
-
Varma, S., and S. B. Rempe. 2006. Coordination numbers of alkali metal ions in aqueous solutions. Biophys. Chem. 124:192-199.
-
(2006)
Biophys. Chem.
, vol.124
, pp. 192-199
-
-
Varma, S.1
Rempe, S.B.2
-
32
-
-
0347720653
-
Ab initio molecular dynamics study of formate ion hydration
-
Leung, K., and S. B. Rempe. 2004. Ab initio molecular dynamics study of formate ion hydration. J. Am. Chem. Soc. 126:344-351.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 344-351
-
-
Leung, K.1
Rempe, S.B.2
-
34
-
-
35348997382
-
The predominant role of coordination number in potassium channel selectivity
-
Thomas, M., D. Jayatilaka, and B. Corry. 2007. The predominant role of coordination number in potassium channel selectivity. Biophys. J. 93:2635-2643.
-
(2007)
Biophys. J.
, vol.93
, pp. 2635-2643
-
-
Thomas, M.1
Jayatilaka, D.2
Corry, B.3
-
35
-
-
67650510671
-
+ selectivity in potassium channels
-
+ selectivity in potassium channels. J. Am. Chem. Soc. 131:8092-8101.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 8092-8101
-
-
Dudev, T.1
Lim, C.2
-
36
-
-
33746907422
-
Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
-
Piquemal, J. P., L. Perera, ., T. A. Darden. 2006. Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: from energetics to structure. J. Chem. Phys. 125:54511-54517.
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 54511-54517
-
-
Piquemal, J.P.1
Perera, L.2
Darden, T.A.3
-
37
-
-
33749646478
-
2+ solvation using polarizable atomic multipole potential
-
2+ solvation using polarizable atomic multipole potential. J. Phys. Chem. B. 110:18553-18559.
-
(2006)
J. Phys. Chem. B.
, vol.110
, pp. 18553-18559
-
-
Jiao, D.1
King, C.2
Ren, P.3
-
39
-
-
25844474073
-
Accounting for polarization in molecular simulation
-
Yu, H., and W. F. van Gunsteren. 2005. Accounting for polarization in molecular simulation. Comput. Phys. Commun. 172:69-85.
-
(2005)
Comput. Phys. Commun.
, vol.172
, pp. 69-85
-
-
Yu, H.1
Van Gunsteren, W.F.2
-
40
-
-
40649098564
-
+ binding sites with two different mechanisms
-
+ binding sites with two different mechanisms. J. Mol. Biol. 377:804-818.
-
(2008)
J. Mol. Biol.
, vol.377
, pp. 804-818
-
-
Noskov, S.Y.1
Roux, B.2
-
41
-
-
0000301294
-
The proton's absolute aqueous enthalpy and Gibbs free energy of solvation from cluster-ion solvation data
-
Tissandier, M. D., K. A. Cowen,., T. R. J. Tuttle. 1998. The proton's absolute aqueous enthalpy and Gibbs free energy of solvation from cluster-ion solvation data. J. Phys. Chem. A. 102:7787-7794.
-
(1998)
J. Phys. Chem. A.
, vol.102
, pp. 7787-7794
-
-
Tissandier, M.D.1
Cowen., K.A.2
Tuttle, T.R.J.3
-
43
-
-
0346850017
-
Ion solvation thermodynamics from simulation with a polarizable force field
-
Grossfield, A., P. Ren, and J.W. Ponder. 2003. Ion solvation thermodynamics from simulation with a polarizable force field. J. Am. Chem. Soc. 125:15671-15682.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 15671-15682
-
-
Grossfield, A.1
Ren, P.2
Ponder, J.W.3
-
44
-
-
68049117119
-
+ selectivity in toy cation binding site models is determined by the 'host'
-
+ selectivity in toy cation binding site models is determined by the 'host'. Biophys. J. 96:3887-3896.
-
(2009)
Biophys. J.
, vol.96
, pp. 3887-3896
-
-
Bostick, D.L.1
Arora, K.2
Brooks Iii, C.L.3
-
45
-
-
67649205728
-
Hydration number, topological control, and ion selectivity
-
Yu, H., S. Y. Noskov, and B. Roux. 2009. Hydration number, topological control, and ion selectivity. J. Phys. Chem. B. 113:8725-8730.
-
(2009)
J. Phys. Chem. B.
, vol.113
, pp. 8725-8730
-
-
Yu, H.1
Noskov, S.Y.2
Roux, B.3
-
46
-
-
65949103611
-
Ion selectivity in the KcsA potassium channel from the perspective of the ion binding site
-
Dixit, P. D., S. Merchant, and D. Asthagiri. 2009. Ion selectivity in the KcsA potassium channel from the perspective of the ion binding site. Biophys. J. 96:2138-2145.
-
(2009)
Biophys. J.
, vol.96
, pp. 2138-2145
-
-
Dixit, P.D.1
Merchant, S.2
Asthagiri, D.3
|