-
1
-
-
0032447902
-
Ultrawide-band electromagnetic pulses induced hypotension in rats
-
Lu, S., S. P. Mathur, Y. Akyel, and J. C. Lee. 1999. Ultrawide-band electromagnetic pulses induced hypotension in rats. Physiol. Behav. 65:753-761.
-
(1999)
Physiol. Behav
, vol.65
, pp. 753-761
-
-
Lu, S.1
Mathur, S.P.2
Akyel, Y.3
Lee, J.C.4
-
2
-
-
0033741430
-
Thermal and nonthermal mechanisms of interaction of radio-frequency energy with biological systems
-
Foster, K. R. 2000. Thermal and nonthermal mechanisms of interaction of radio-frequency energy with biological systems. IEEE Trans. Plasma Sci. 28:15-23.
-
(2000)
IEEE Trans. Plasma Sci
, vol.28
, pp. 15-23
-
-
Foster, K.R.1
-
3
-
-
0034979272
-
Mobile phones, heat shock proteins and cancer
-
French, P. W., R. Penny, J. A. Laurence, and D. R. McKenzie. 2001. Mobile phones, heat shock proteins and cancer. Differentiation. 67:93-97.
-
(2001)
Differentiation
, vol.67
, pp. 93-97
-
-
French, P.W.1
Penny, R.2
Laurence, J.A.3
McKenzie, D.R.4
-
4
-
-
34248384861
-
Static fields: Biological effects and mechanisms relevant to exposure limits
-
van Rongen, E., R. D. Saunders, E. T. van Deventer, and M. H. Repacholi. 2007. Static fields: biological effects and mechanisms relevant to exposure limits. Health Phys. 92:584-590.
-
(2007)
Health Phys
, vol.92
, pp. 584-590
-
-
van Rongen, E.1
Saunders, R.D.2
van Deventer, E.T.3
Repacholi, M.H.4
-
5
-
-
0035977913
-
Health risks from the use of mobile phones
-
Repacholi, M. H. 2001. Health risks from the use of mobile phones. Toxicol. Lett. 120:323-331.
-
(2001)
Toxicol. Lett
, vol.120
, pp. 323-331
-
-
Repacholi, M.H.1
-
7
-
-
21444444518
-
Non-thermal microwave effects on protein dynamics? An x-ray diffraction study on tetragonal lysozyme crystals
-
Weissenborn, R., K. Diederichs, W. Welte, G. Maret, and T. Gisler. 2005. Non-thermal microwave effects on protein dynamics? An x-ray diffraction study on tetragonal lysozyme crystals. Acta Crystallogr. Sect. D: Biol. Crystallogr. 61:163-172.
-
(2005)
Acta Crystallogr. Sect. D: Biol. Crystallogr
, vol.61
, pp. 163-172
-
-
Weissenborn, R.1
Diederichs, K.2
Welte, W.3
Maret, G.4
Gisler, T.5
-
8
-
-
2342586653
-
Stability improvement of immobilized Candida antarctica lipase B in an organic medium under microwave radiation
-
Réjasse, B., S. Lamare, M. D. Legoy, and T. Besson. 2004. Stability improvement of immobilized Candida antarctica lipase B in an organic medium under microwave radiation. Org. Biomol. Chem. 2:1086-1089.
-
(2004)
Org. Biomol. Chem
, vol.2
, pp. 1086-1089
-
-
Réjasse, B.1
Lamare, S.2
Legoy, M.D.3
Besson, T.4
-
9
-
-
0028157022
-
Athermal alterations in the structure of the canalicular membrane and ATPase activity-induced by thermal levels of microwave radiations
-
Phelan, A. M., C. F. Neubauer, R. Timm, J. Neirenberg, and D. G. Lange. 1994. Athermal alterations in the structure of the canalicular membrane and ATPase activity-induced by thermal levels of microwave radiations. Radiat. Res. 137:52-58.
-
(1994)
Radiat. Res
, vol.137
, pp. 52-58
-
-
Phelan, A.M.1
Neubauer, C.F.2
Timm, R.3
Neirenberg, J.4
Lange, D.G.5
-
10
-
-
33847733183
-
Denaturation of hen egg white lysozyme in electromagnetic fields: A molecular dynamics study
-
English, N. J., and D. A. Mooney. 2007. Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study. J. Chem. Phys. 126:091105.
-
(2007)
J. Chem. Phys
, vol.126
, pp. 091105
-
-
English, N.J.1
Mooney, D.A.2
-
11
-
-
34648825515
-
Comment on "Denaturation of hen egg white lysozyme in electromagnetic fields: A molecular dynamics study
-
Swicord, M. L., A. R. Sheppard, and Q. Balzano. 2007. Comment on "Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study". J. Chem. Phys. 127:117101.
-
(2007)
J. Chem. Phys
, vol.127
, pp. 117101
-
-
Swicord, M.L.1
Sheppard, A.R.2
Balzano, Q.3
-
12
-
-
0037113110
-
Square water in an electric field
-
Girardi, M., and W. Figueiredo. 2002. Square water in an electric field. J. Chem. Phys. 117:8926-8932.
-
(2002)
J. Chem. Phys
, vol.117
, pp. 8926-8932
-
-
Girardi, M.1
Figueiredo, W.2
-
13
-
-
24144473023
-
A new lattice-based theory for hydrogen-bonding liquids in uniform electric fields
-
Suresh, S. J. 2005. A new lattice-based theory for hydrogen-bonding liquids in uniform electric fields. J. Chem. Phys. 122:134502.
-
(2005)
J. Chem. Phys
, vol.122
, pp. 134502
-
-
Suresh, S.J.1
-
14
-
-
0001890626
-
Computer simulations of dipolar liquids near charged solid surfaces: Electric-field-induced modifications of structure and dynamics of interfacial solvent
-
Senapati, S., and A. Chandra. 1998. Computer simulations of dipolar liquids near charged solid surfaces: electric-field-induced modifications of structure and dynamics of interfacial solvent. J. Mol. Struct. THEOCHEM. 455:1-8.
-
(1998)
J. Mol. Struct. THEOCHEM
, vol.455
, pp. 1-8
-
-
Senapati, S.1
Chandra, A.2
-
15
-
-
0001719134
-
Electrofreezing of liquid water: A microscopic perspective
-
Svishchev, I. M., and P. G. Kusalik. 1996. Electrofreezing of liquid water: a microscopic perspective. J. Am. Chem. Soc. 118:649-654.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 649-654
-
-
Svishchev, I.M.1
Kusalik, P.G.2
-
16
-
-
23744447542
-
Molecular dynamics simulation of liquid water under the influence of an external electric field
-
Wei, S., C. Zhong, and H. Su-Yi. 2005. Molecular dynamics simulation of liquid water under the influence of an external electric field. Mol. Simul. 31:555-559.
-
(2005)
Mol. Simul
, vol.31
, pp. 555-559
-
-
Wei, S.1
Zhong, C.2
Su-Yi, H.3
-
17
-
-
0001187720
-
Proton transport along water chains in an electric field
-
Drukker, K., S. W. de Leeuw, and S. Hammes-Schiffer. 1998. Proton transport along water chains in an electric field. J. Chem. Phys. 108:6799-6808.
-
(1998)
J. Chem. Phys
, vol.108
, pp. 6799-6808
-
-
Drukker, K.1
de Leeuw, S.W.2
Hammes-Schiffer, S.3
-
18
-
-
0041917418
-
-
Gómez-Moñivas, S., J. J. Sáenz, M. Calleja, and R. Garc?́a. 2003. Field-induced formation of nanometer-sized water bridges. Phys. Rev. Lett. 91:056101.
-
Gómez-Moñivas, S., J. J. Sáenz, M. Calleja, and R. Garc?́a. 2003. Field-induced formation of nanometer-sized water bridges. Phys. Rev. Lett. 91:056101.
-
-
-
-
19
-
-
2142641787
-
Water alignment, dipolar interactions, and multiple proton occupancy during water-wire proton transport
-
Chou, T. 2004. Water alignment, dipolar interactions, and multiple proton occupancy during water-wire proton transport. Biophys. J. 86:2827-2836.
-
(2004)
Biophys. J
, vol.86
, pp. 2827-2836
-
-
Chou, T.1
-
20
-
-
0000606199
-
External electric field effects on the water trimer
-
Dykstra, C. E. 1999. External electric field effects on the water trimer. Chem. Phys. Lett. 299:132-136.
-
(1999)
Chem. Phys. Lett
, vol.299
, pp. 132-136
-
-
Dykstra, C.E.1
-
21
-
-
0035449892
-
A molecular dynamics study of structural transitions in small water clusters in the presence of an external electric field
-
Vegiri, A., and S. V. Schevkunov. 2001. A molecular dynamics study of structural transitions in small water clusters in the presence of an external electric field. J. Chem. Phys. 115:4175-4185.
-
(2001)
J. Chem. Phys
, vol.115
, pp. 4175-4185
-
-
Vegiri, A.1
Schevkunov, S.V.2
-
22
-
-
0037183831
-
Electric field induced transitions in water clusters
-
Shevkunov, S. V., and A. Vegiri. 2002. Electric field induced transitions in water clusters. J. Mol. Struct. THEOCHEM. 593:19-32.
-
(2002)
J. Mol. Struct. THEOCHEM
, vol.593
, pp. 19-32
-
-
Shevkunov, S.V.1
Vegiri, A.2
-
23
-
-
33845519722
-
Thermodynamics of water octamer in a uniform electric field
-
Hernández-Rojas, J., B. S. González, T. James, and D. J. Wales. 2006. Thermodynamics of water octamer in a uniform electric field. J. Chem. Phys. 125:224302.
-
(2006)
J. Chem. Phys
, vol.125
, pp. 224302
-
-
Hernández-Rojas, J.1
González, B.S.2
James, T.3
Wales, D.J.4
-
24
-
-
33846957776
-
Energy landscapes for water clusters in a uniform electric field
-
James, T., D. J. Wales, and J. Hernández-Rojas. 2007. Energy landscapes for water clusters in a uniform electric field. J. Chem. Phys. 126:054506.
-
(2007)
J. Chem. Phys
, vol.126
, pp. 054506
-
-
James, T.1
Wales, D.J.2
Hernández-Rojas, J.3
-
25
-
-
34447581335
-
Electric field effects on water clusters (n = 3-5): Systematic ab initio study of structures, energetics, and transition states
-
Choi, Y. C., C. Pak, and K. S. Kim. 2006. Electric field effects on water clusters (n = 3-5): systematic ab initio study of structures, energetics, and transition states. J. Chem. Phys. 124:094308.
-
(2006)
J. Chem. Phys
, vol.124
, pp. 094308
-
-
Choi, Y.C.1
Pak, C.2
Kim, K.S.3
-
26
-
-
2342524696
-
Electrofreezing of confined water
-
Zangi, R., and A. E. Mark. 2004. Electrofreezing of confined water. J. Chem. Phys. 120:7123-7130.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 7123-7130
-
-
Zangi, R.1
Mark, A.E.2
-
27
-
-
0003802523
-
Molecular dynamics simulation of a chloride ion in water under the influence of an external electric field
-
Kisilev, M., and K. Heinzinger. 1996. Molecular dynamics simulation of a chloride ion in water under the influence of an external electric field. J. Chem. Phys. 105:650-657.
-
(1996)
J. Chem. Phys
, vol.105
, pp. 650-657
-
-
Kisilev, M.1
Heinzinger, K.2
-
28
-
-
33244473696
-
Influence of electric field on the hydrogen bond network of water
-
Suresh, S. J., A. V. Satish, and A. Choudhary. 2006. Influence of electric field on the hydrogen bond network of water. J. Chem. Phys. 124:074506.
-
(2006)
J. Chem. Phys
, vol.124
, pp. 074506
-
-
Suresh, S.J.1
Satish, A.V.2
Choudhary, A.3
-
30
-
-
0009501831
-
Dielectric properties and phase transitions of water between conducting plates
-
Watanabe, M., A. M. Brodsky, and W. P. Reinhardt. 1991. Dielectric properties and phase transitions of water between conducting plates. J. Phys. Chem. 95:4593-4596.
-
(1991)
J. Phys. Chem
, vol.95
, pp. 4593-4596
-
-
Watanabe, M.1
Brodsky, A.M.2
Reinhardt, W.P.3
-
31
-
-
2942668363
-
Theoretical studies of the kinetics of methane hydrate crystallization in external electromagnetic fields
-
English, N. J., and J. M. D. MacElroy. 2004. Theoretical studies of the kinetics of methane hydrate crystallization in external electromagnetic fields. J. Chem. Phys. 120:10247-10256.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 10247-10256
-
-
English, N.J.1
MacElroy, J.M.D.2
-
32
-
-
34047271051
-
Influence of electric field on the hydrogen bond network of methanol
-
Suresh, S. J., A. L. Prabhu, and A. Arora. 2007. Influence of electric field on the hydrogen bond network of methanol. J. Chem. Phys. 126:134502.
-
(2007)
J. Chem. Phys
, vol.126
, pp. 134502
-
-
Suresh, S.J.1
Prabhu, A.L.2
Arora, A.3
-
33
-
-
0037024154
-
Microwave-driven zeolite-guest systems show athermal effects form nonequilibrium molecular dynamics
-
Blanco, C., and S. M. Auerbach. 2002. Microwave-driven zeolite-guest systems show athermal effects form nonequilibrium molecular dynamics. J. Am. Chem. Soc. 124:6250.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 6250
-
-
Blanco, C.1
Auerbach, S.M.2
-
34
-
-
0025847876
-
Intramolecular dielectric screening in proteins
-
Simonson, T., D. Perahia, and G. Bricogne. 1991. Intramolecular dielectric screening in proteins. J. Mol. Biol. 218:859-886.
-
(1991)
J. Mol. Biol
, vol.218
, pp. 859-886
-
-
Simonson, T.1
Perahia, D.2
Bricogne, G.3
-
35
-
-
0035451052
-
What are the dielectric "constants" of proteins and how to validate electrostatic models
-
Schutz, C. N., and A. Warshel. 2001. What are the dielectric "constants" of proteins and how to validate electrostatic models. Proteins Struct. Funct. Genet. 44:400-417.
-
(2001)
Proteins Struct. Funct. Genet
, vol.44
, pp. 400-417
-
-
Schutz, C.N.1
Warshel, A.2
-
36
-
-
0037067060
-
Electric susceptibility of unsolvated glycine-based peptides
-
Antoine, R., I. Compagnon, D. Rayane, M. Broyer, P. Dugourd, G. Breaux, F. C. Hagemeister, D. Pippen, R. R. Hudgins, and M. F. Jarrold. 2002. Electric susceptibility of unsolvated glycine-based peptides. J. Am. Chem. Soc. 124:6737-6741.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 6737-6741
-
-
Antoine, R.1
Compagnon, I.2
Rayane, D.3
Broyer, M.4
Dugourd, P.5
Breaux, G.6
Hagemeister, F.C.7
Pippen, D.8
Hudgins, R.R.9
Jarrold, M.F.10
-
37
-
-
34047144959
-
Helices and sheets in vacuo
-
Jarrold, M. F. 2007. Helices and sheets in vacuo. Phys. Chem. Chem. Phys. 9:1659-1671.
-
(2007)
Phys. Chem. Chem. Phys
, vol.9
, pp. 1659-1671
-
-
Jarrold, M.F.1
-
38
-
-
10644239913
-
Monte Carlo simulations of flexible molecules in a static electric field: Electric dipole and conformation
-
Poulain, P., R. Antoine, M. Broyer, and P. Dugourd. 2005. Monte Carlo simulations of flexible molecules in a static electric field: electric dipole and conformation. Chem. Phys. Lett. 401:1-6.
-
(2005)
Chem. Phys. Lett
, vol.401
, pp. 1-6
-
-
Poulain, P.1
Antoine, R.2
Broyer, M.3
Dugourd, P.4
-
39
-
-
0035882559
-
a-Helix formation: Discontinuous molecular dynamics on an intermediate-resolution protein model
-
Smith, A. V., and C. K. Hall. 2001. a-Helix formation: discontinuous molecular dynamics on an intermediate-resolution protein model. Proteins Struct. Funct. Genet. 44:344-360.
-
(2001)
Proteins Struct. Funct. Genet
, vol.44
, pp. 344-360
-
-
Smith, A.V.1
Hall, C.K.2
-
40
-
-
0037326187
-
Solution effects and the order of the helix-coil transition in polyalanine
-
Peng, Y., U. H. E. Hansmann, and N. A. Alves. 2003. Solution effects and the order of the helix-coil transition in polyalanine. J. Chem. Phys. 118:2374-2380.
-
(2003)
J. Chem. Phys
, vol.118
, pp. 2374-2380
-
-
Peng, Y.1
Hansmann, U.H.E.2
Alves, N.A.3
-
41
-
-
0345564821
-
Exploring Flory's isolatedpair hypothesis: Statistical mechanics of helix-coil transitions in polyalanine and the C-peptide from RNase A
-
Ohkubo, Y. Z., and C. L. Brooks. 2003. Exploring Flory's isolatedpair hypothesis: statistical mechanics of helix-coil transitions in polyalanine and the C-peptide from RNase A. Proc. Natl. Acad. Sci. USA. 100:13916-13921.
-
(2003)
Proc. Natl. Acad. Sci. USA
, vol.100
, pp. 13916-13921
-
-
Ohkubo, Y.Z.1
Brooks, C.L.2
-
42
-
-
16844371971
-
Entropic stabilization of isolated β-sheets
-
Dugourd, P., R. Antoine, G. Breaux, M. Broyer, and M. F. Jarrold. 2005. Entropic stabilization of isolated β-sheets. J. Am. Chem. Soc. 127:4675-4679.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 4675-4679
-
-
Dugourd, P.1
Antoine, R.2
Breaux, G.3
Broyer, M.4
Jarrold, M.F.5
-
43
-
-
0141480850
-
Mechanism for the α-helix to β-hairpin transition
-
Ding, F., J. M. Borreguero, S. V. Buldyrey, H. E. Stanley, and N. V. Dokholyan. 2003. Mechanism for the α-helix to β-hairpin transition. Proteins Struct. Funct. Genet. 53:220-228.
-
(2003)
Proteins Struct. Funct. Genet
, vol.53
, pp. 220-228
-
-
Ding, F.1
Borreguero, J.M.2
Buldyrey, S.V.3
Stanley, H.E.4
Dokholyan, N.V.5
-
44
-
-
7244253280
-
Solvent effects on the conformational transition of a model polyalanine peptide
-
Nguyen, H. D., A. J. Marchut, and C. K. Hall. 2004. Solvent effects on the conformational transition of a model polyalanine peptide. Protein Sci. 13:2909-2924.
-
(2004)
Protein Sci
, vol.13
, pp. 2909-2924
-
-
Nguyen, H.D.1
Marchut, A.J.2
Hall, C.K.3
-
45
-
-
79051469199
-
Competition between secondary structures in gas phase polyalanines
-
Poulain, P., F. Calvo, R. Antoine, M. Broyer, and P. Dugourd. 2007. Competition between secondary structures in gas phase polyalanines. Europhys. Lett. 79:66003.
-
(2007)
Europhys. Lett
, vol.79
, pp. 66003
-
-
Poulain, P.1
Calvo, F.2
Antoine, R.3
Broyer, M.4
Dugourd, P.5
-
46
-
-
0029784838
-
Amyloid β-protein and the genetics of Alzheimer's disease
-
Selkoe, D. J. 1996. Amyloid β-protein and the genetics of Alzheimer's disease. J. Biol. Chem. 271:18295-18298.
-
(1996)
J. Biol. Chem
, vol.271
, pp. 18295-18298
-
-
Selkoe, D.J.1
-
47
-
-
0031043927
-
The prion folding problem
-
Harrison, P. M., P. Bamborough, V. Daggett, S. B. Prusiner, and F. E. Cohen. 1997. The prion folding problem. Curr. Opin. Struct. Biol. 7:53-59.
-
(1997)
Curr. Opin. Struct. Biol
, vol.7
, pp. 53-59
-
-
Harrison, P.M.1
Bamborough, P.2
Daggett, V.3
Prusiner, S.B.4
Cohen, F.E.5
-
48
-
-
0033621165
-
Amyloid diseases: Abnormal protein aggregation in neurodegeneration
-
Koo, E. H., P. T. Lansbury, Jr., and J. W. Kelly. 1999. Amyloid diseases: abnormal protein aggregation in neurodegeneration. Proc. Natl. Acad. Sci. USA. 96:9989-9990.
-
(1999)
Proc. Natl. Acad. Sci. USA
, vol.96
, pp. 9989-9990
-
-
Koo, E.H.1
Lansbury Jr., P.T.2
Kelly, J.W.3
-
49
-
-
0037041441
-
Danger - misfolding proteins
-
Ellis, R. J., and T. J. T. Pinheiro. 2002. Danger - misfolding proteins. Nature. 416:483-484.
-
(2002)
Nature
, vol.416
, pp. 483-484
-
-
Ellis, R.J.1
Pinheiro, T.J.T.2
-
50
-
-
0347357617
-
Protein folding and misfolding
-
Dobson, C. M. 2003. Protein folding and misfolding. Nature. 426:884-890.
-
(2003)
Nature
, vol.426
, pp. 884-890
-
-
Dobson, C.M.1
-
51
-
-
0021757436
-
A new force-field for molecular mechanical simulation of nucleic-acids and proteins
-
Weiner, S. J., P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, and P. Weiner. 1984. A new force-field for molecular mechanical simulation of nucleic-acids and proteins. J. Am. Chem. Soc. 106:765-784.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 765-784
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta, S.7
Weiner, P.8
-
52
-
-
0029011701
-
A second generation force field for the simulation of proteins nucleoid acids, and organic molecules
-
Cornell, W. D., P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman. 1995. A second generation force field for the simulation of proteins nucleoid acids, and organic molecules. J. Am. Chem. Soc. 117:5179-5197.
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
53
-
-
0035008585
-
Energy landscape of a peptide consisting of α-helix, 3(10)-helix, β-turn, β-hairpin, and other disordered conformations
-
Higo, J., N. Ito, M. Kuroda, S. Ono, N. Nakajima, and H. Nakamura. 2001. Energy landscape of a peptide consisting of α-helix, 3(10)-helix, β-turn, β-hairpin, and other disordered conformations. Protein Sci. 10:1160-1171.
-
(2001)
Protein Sci
, vol.10
, pp. 1160-1171
-
-
Higo, J.1
Ito, N.2
Kuroda, M.3
Ono, S.4
Nakajima, N.5
Nakamura, H.6
-
54
-
-
0036784640
-
Conformational transition states of a β-hairpin peptide between the ordered and disordered conformations in explicit water
-
Kamiya, N., J. Jigo, and H. Nakamura. 2002. Conformational transition states of a β-hairpin peptide between the ordered and disordered conformations in explicit water. Protein Sci. 11:2297-2307.
-
(2002)
Protein Sci
, vol.11
, pp. 2297-2307
-
-
Kamiya, N.1
Jigo, J.2
Nakamura, H.3
-
55
-
-
33748518255
-
Comparison of multiple amber force fields and development of improved protein backbone parameters
-
Hornak, V., R. Abel, B. Strockbine, A. Roitberg, and C. Simmerling. 2006. Comparison of multiple amber force fields and development of improved protein backbone parameters. Proteins: Struct. Funct. Bioinformatics. 65:712-725.
-
(2006)
Proteins: Struct. Funct. Bioinformatics
, vol.65
, pp. 712-725
-
-
Hornak, V.1
Abel, R.2
Strockbine, B.3
Roitberg, A.4
Simmerling, C.5
-
56
-
-
0037022662
-
α-Helical stabilization by side chain shielding of backbone hydrogen bonds
-
García, A. E., and K. Y. Sanbonmatsu. 2002. α-Helical stabilization by side chain shielding of backbone hydrogen bonds. Proc. Natl. Acad. Sci. USA. 99:2782-2787.
-
(2002)
Proc. Natl. Acad. Sci. USA
, vol.99
, pp. 2782-2787
-
-
García, A.E.1
Sanbonmatsu, K.Y.2
-
57
-
-
0037439922
-
Using PC clusters to evaluate the transferability of molecular mechanics force fields for proteins
-
Okur, A., B. Strockbine, V. Hornak, and C. Simmerling. 2003. Using PC clusters to evaluate the transferability of molecular mechanics force fields for proteins. J. Comput. Chem. 24:21-31.
-
(2003)
J. Comput. Chem
, vol.24
, pp. 21-31
-
-
Okur, A.1
Strockbine, B.2
Hornak, V.3
Simmerling, C.4
-
58
-
-
35949020425
-
Replica Monte Carlo simulations of spin-glasses
-
Swendsen, R. H., and J.-S. Wang. 1986. Replica Monte Carlo simulations of spin-glasses. Phys. Rev. Lett. 57:2607-2609.
-
(1986)
Phys. Rev. Lett
, vol.57
, pp. 2607-2609
-
-
Swendsen, R.H.1
Wang, J.-S.2
-
59
-
-
84953648015
-
New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles
-
Lyubartsev, A. P., A. A. Martsinovski, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov. 1992. New approach to Monte Carlo calculation of the free energy: method of expanded ensembles. J. Chem. Phys. 96:1776-1783.
-
(1992)
J. Chem. Phys
, vol.96
, pp. 1776-1783
-
-
Lyubartsev, A.P.1
Martsinovski, A.A.2
Shevkunov, S.V.3
Vorontsov-Velyaminov, P.N.4
-
60
-
-
84950437936
-
Annealing Markov-Chain Monte Carlo with applications to ancestral inference
-
Geyer, C. J., and E. A. Thompson. 1995. Annealing Markov-Chain Monte Carlo with applications to ancestral inference. J. Am. Stat. Assoc. 90:909-920.
-
(1995)
J. Am. Stat. Assoc
, vol.90
, pp. 909-920
-
-
Geyer, C.J.1
Thompson, E.A.2
-
61
-
-
0030516672
-
Exchange Monte Carlo method and application to spin glass simulations
-
Hukushima, K., and K. Nemoto. 1996. Exchange Monte Carlo method and application to spin glass simulations. J. Phys. Soc. Jpn. 65:1604-1608.
-
(1996)
J. Phys. Soc. Jpn
, vol.65
, pp. 1604-1608
-
-
Hukushima, K.1
Nemoto, K.2
-
62
-
-
26044474888
-
All-exchanges parallel tempering
-
Calvo, F. 2005. All-exchanges parallel tempering. J. Chem. Phys. 123:124106.
-
(2005)
J. Chem. Phys
, vol.123
, pp. 124106
-
-
Calvo, F.1
-
63
-
-
33847192478
-
Accelerating the replica exchange method through an efficient allpairs exchange
-
Brenner, P., C. R. Sweet, D. VonHandorf, and J. A. Izaguirre. 2007. Accelerating the replica exchange method through an efficient allpairs exchange. J. Chem. Phys. 126:074103.
-
(2007)
J. Chem. Phys
, vol.126
, pp. 074103
-
-
Brenner, P.1
Sweet, C.R.2
VonHandorf, D.3
Izaguirre, J.A.4
-
64
-
-
6644221271
-
Efficient, multiple-range random walk algorithm to calculate the density of states
-
Wang, F. G., and D. P. Landau. 2001. Efficient, multiple-range random walk algorithm to calculate the density of states. Phys. Rev. Lett. 86:2050-2053.
-
(2001)
Phys. Rev. Lett
, vol.86
, pp. 2050-2053
-
-
Wang, F.G.1
Landau, D.P.2
-
65
-
-
33646795288
-
Performances of Wang-Landau algorithms for continuous systems
-
Poulain, P., F. Calvo, R. Antoine, M. Broyer, and P. Dugourd. 2006. Performances of Wang-Landau algorithms for continuous systems. Phys. Rev. E Stat. Nonlin. Soft Matter Phys. 73:056704.
-
(2006)
Phys. Rev. E Stat. Nonlin. Soft Matter Phys
, vol.73
, pp. 056704
-
-
Poulain, P.1
Calvo, F.2
Antoine, R.3
Broyer, M.4
Dugourd, P.5
-
66
-
-
33646987405
-
Optimized Monte Carlo data analysis
-
Ferrenberg, A. M., and R. H. Swendsen. 1989. Optimized Monte Carlo data analysis. Phys. Rev. Lett. 63:1195-1198.
-
(1989)
Phys. Rev. Lett
, vol.63
, pp. 1195-1198
-
-
Ferrenberg, A.M.1
Swendsen, R.H.2
-
67
-
-
84986519238
-
The weighted histogram analysis method for freeenergy calculations on biomolecules. 1. The method
-
Kumar, S., D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg. 1992. The weighted histogram analysis method for freeenergy calculations on biomolecules. 1. The method. J. Comput. Chem. 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
-
69
-
-
0002735101
-
On dielectric constants and magnetic susceptibilities in the new quantum mechanics. Part II. Application to dielectric constants
-
Van Vleck, J. H. 1927. On dielectric constants and magnetic susceptibilities in the new quantum mechanics. Part II. Application to dielectric constants. Phys. Rev. 30:31-54.
-
(1927)
Phys. Rev
, vol.30
, pp. 31-54
-
-
Van Vleck, J.H.1
-
70
-
-
0038548949
-
Exchange Monte Carlo for molecular simulations with monoelectronic Hamiltonians
-
Calvo, F., and F. Spiegelman. 2002. Exchange Monte Carlo for molecular simulations with monoelectronic Hamiltonians. Phys. Rev. Lett. 89:266401.
-
(2002)
Phys. Rev. Lett
, vol.89
, pp. 266401
-
-
Calvo, F.1
Spiegelman, F.2
-
71
-
-
0342929614
-
Non-physical sampling distributions in Monte Carlo free-energy estimation - umbrella sampling
-
Torrie, G. M., and J. P. Valleau. 1977. Non-physical sampling distributions in Monte Carlo free-energy estimation - umbrella sampling. J. Comput. Phys. 23:187-199.
-
(1977)
J. Comput. Phys
, vol.23
, pp. 187-199
-
-
Torrie, G.M.1
Valleau, J.P.2
-
72
-
-
0030624384
-
Protein folding kinetics: Timescales, pathways and energy landscapes in terms of sequence-dependent properties
-
Veitshans, T., D. Klimov, and D. Thirumalai. 1997. Protein folding kinetics: timescales, pathways and energy landscapes in terms of sequence-dependent properties. Fold. Des. 2:1-22.
-
(1997)
Fold. Des
, vol.2
, pp. 1-22
-
-
Veitshans, T.1
Klimov, D.2
Thirumalai, D.3
-
73
-
-
34548105157
-
Monte Carlo simulations of polyalanine using a reduced model and statistics-based interaction potentials
-
van Giessen, A. E., and J. E. Straub. 2005. Monte Carlo simulations of polyalanine using a reduced model and statistics-based interaction potentials. J. Chem. Phys. 122:024904.
-
(2005)
J. Chem. Phys
, vol.122
, pp. 024904
-
-
van Giessen, A.E.1
Straub, J.E.2
-
74
-
-
0001316246
-
Geometric size effects in the melting of sodium clusters
-
Calvo, F., and F. Spiegelmann. 1999. Geometric size effects in the melting of sodium clusters. Phys. Rev. Lett. 82:2270-2273.
-
(1999)
Phys. Rev. Lett
, vol.82
, pp. 2270-2273
-
-
Calvo, F.1
Spiegelmann, F.2
-
75
-
-
0035896881
-
Entropic effects on the size dependence of cluster structure
-
Doye, J. P. K., and F. Calvo. 2001. Entropic effects on the size dependence of cluster structure. Phys. Rev. Lett. 86:3570-3573.
-
(2001)
Phys. Rev. Lett
, vol.86
, pp. 3570-3573
-
-
Doye, J.P.K.1
Calvo, F.2
-
77
-
-
0001075603
-
Finite-size scaling of helix-coil transitions in poly-alanine studied by multicanonical simulations
-
Hansmann, U. H. E., and Y. Okamoto. 1999. Finite-size scaling of helix-coil transitions in poly-alanine studied by multicanonical simulations. J. Chem. Phys. 110:1267-1276.
-
(1999)
J. Chem. Phys
, vol.110
, pp. 1267-1276
-
-
Hansmann, U.H.E.1
Okamoto, Y.2
-
79
-
-
0001750925
-
Finite-size rounding of a first-order phase transition
-
Imry, Y. 1980. Finite-size rounding of a first-order phase transition. Phys. Rev. B. 21:2042-2043.
-
(1980)
Phys. Rev. B
, vol.21
, pp. 2042-2043
-
-
Imry, Y.1
-
80
-
-
0000668407
-
Theory of the phase transition between helix and random coil in polypeptide chains
-
Zimm, B. H., and J. K. Bragg. 1959. Theory of the phase transition between helix and random coil in polypeptide chains. J. Chem. Phys. 31:526-535.
-
(1959)
J. Chem. Phys
, vol.31
, pp. 526-535
-
-
Zimm, B.H.1
Bragg, J.K.2
-
81
-
-
2942530758
-
On the premelting features in sodium clusters
-
Calvo, F., and F. Spiegelman. 2004. On the premelting features in sodium clusters. J. Chem. Phys. 120:9684-9689.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 9684-9689
-
-
Calvo, F.1
Spiegelman, F.2
-
82
-
-
33846670697
-
Energetic and thermodynamic size effects in molecular clusters
-
Bixon, M., and J. Jortner. 1989. Energetic and thermodynamic size effects in molecular clusters. J. Chem. Phys. 91:1631-1642.
-
(1989)
J. Chem. Phys
, vol.91
, pp. 1631-1642
-
-
Bixon, M.1
Jortner, J.2
-
83
-
-
8744261993
-
Polarization effects on amino-acid and peptide conformations
-
MacDonaill, D. A., and D. A. Morton Blake. 1996. Polarization effects on amino-acid and peptide conformations. Philos. Mag. B. 73:139-146.
-
(1996)
Philos. Mag. B
, vol.73
, pp. 139-146
-
-
MacDonaill, D.A.1
Morton Blake, D.A.2
-
84
-
-
0042041206
-
UFF, a full periodic-table force field for molecular mechanics and molecular-dynamics simulations
-
Rappé, A. K., C. J. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff. 1992. UFF, a full periodic-table force field for molecular mechanics and molecular-dynamics simulations. J. Am. Chem. Soc. 114:10024-10035.
-
(1992)
J. Am. Chem. Soc
, vol.114
, pp. 10024-10035
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard, W.A.4
Skiff, W.M.5
-
85
-
-
0000560203
-
Fluctuating charge, polarizable dipole, and combined models: Parameterization from ab initio quantum chemistry
-
Stern, H. A., G. A. Kaminski, J. L. Banks, R. H. Zhou, B. J. Berne, and R. A. Friesner. 1999. Fluctuating charge, polarizable dipole, and combined models: parameterization from ab initio quantum chemistry. J. Phys. Chem. B. 103:4730-4737.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 4730-4737
-
-
Stern, H.A.1
Kaminski, G.A.2
Banks, J.L.3
Zhou, R.H.4
Berne, B.J.5
Friesner, R.A.6
-
86
-
-
0036882094
-
Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests
-
Kaminski, G. A., H. A. Stern, B. J. Berne, R. A. Friesner, Y. X. X. Cao, R. B. Murphy, R. H. Zhou, and T. A. Halgren. 2002. Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests. J. Comput. Chem. 23:1515-1531.
-
(2002)
J. Comput. Chem
, vol.23
, pp. 1515-1531
-
-
Kaminski, G.A.1
Stern, H.A.2
Berne, B.J.3
Friesner, R.A.4
Cao, Y.X.X.5
Murphy, R.B.6
Zhou, R.H.7
Halgren, T.A.8
-
87
-
-
77949975511
-
Potentials and algorithms for incorporating polarizability in computer simulation
-
Rick, S. W., and S. J. Stuart. 2002. Potentials and algorithms for incorporating polarizability in computer simulation. Rev. Comput. Chem. 18:89-146.
-
(2002)
Rev. Comput. Chem
, vol.18
, pp. 89-146
-
-
Rick, S.W.1
Stuart, S.J.2
-
88
-
-
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
-
89
-
-
0347655649
-
CHARMM fluctuating charge force field for proteins. I. Parameterization and application to bulk organic liquid simulations
-
Patel, S., and C. L. Brooks III. 2004. CHARMM fluctuating charge force field for proteins. I. Parameterization and application to bulk organic liquid simulations. J. Comput. Chem. 25:1-15.
-
(2004)
J. Comput. Chem
, vol.25
, pp. 1-15
-
-
Patel, S.1
Brooks III, C.L.2
-
90
-
-
4043057278
-
-
Patel, S., A. D. Mackerell, Jr., and C. L. Brooks III. 2004. CHARMM fluctuating charge force field for proteins. II. Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. J. Comput. Chem. 25:1504-1514.
-
Patel, S., A. D. Mackerell, Jr., and C. L. Brooks III. 2004. CHARMM fluctuating charge force field for proteins. II. Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. J. Comput. Chem. 25:1504-1514.
-
-
-
-
91
-
-
8344280856
-
On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge
-
Masia, M., M. Probst, and R. Rey. 2004. On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge. J. Chem. Phys. 121:7362-7378.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 7362-7378
-
-
Masia, M.1
Probst, M.2
Rey, R.3
-
92
-
-
27744449698
-
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems
-
Chelli, R., A. Barducci, L. Bellucci, V. Schettino, and P. Procacci. 2005. Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems. J. Chem. Phys. 123:194109.
-
(2005)
J. Chem. Phys
, vol.123
, pp. 194109
-
-
Chelli, R.1
Barducci, A.2
Bellucci, L.3
Schettino, V.4
Procacci, P.5
-
94
-
-
0345966920
-
Crossover between ionic-covalent bonding and pure ionic bonding in magnesium oxide clusters
-
R
-
Calvo, F. 2003. Crossover between ionic-covalent bonding and pure ionic bonding in magnesium oxide clusters. Phys. Rev. B. 67:161403 (R).
-
(2003)
Phys. Rev. B
, vol.67
, pp. 161403
-
-
Calvo, F.1
-
96
-
-
33845378399
-
Electronegativity equalization - application and parameterization
-
Mortier, W. J., K. Vangenechten, and J. Gasteiger. 1985. Electronegativity equalization - application and parameterization. J. Am. Chem. Soc. 107:829-835.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 829-835
-
-
Mortier, W.J.1
Vangenechten, K.2
Gasteiger, J.3
-
97
-
-
33748481964
-
Charge equilibration for molecular-dynamics simulations
-
Rappé, A. K., and W. A. Goddard. 1991. Charge equilibration for molecular-dynamics simulations. J. Am. Chem. Soc. 95:3358-3363.
-
(1991)
J. Am. Chem. Soc
, vol.95
, pp. 3358-3363
-
-
Rappé, A.K.1
Goddard, W.A.2
-
98
-
-
85031356776
-
-
Frisch, M. J, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, and M. Challacombe
-
Frisch, M. J., G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, and M. Challacombe. 2004. Gaussian03, Rev. C.02. Gaussian, Wallingford CT.
-
-
-
-
99
-
-
33646135082
-
Environment of the gating charges in the kv1.2 Shaker potassium channel
-
Treptow, W., and M. Tarek. 2006. Environment of the gating charges in the kv1.2 Shaker potassium channel. Biophys. J. 90:L64-L66.
-
(2006)
Biophys. J
, vol.90
-
-
Treptow, W.1
Tarek, M.2
-
101
-
-
0037100864
-
Energy landscapes of model polyalanines
-
Mortenson, P. N., D. A. Evans, and D. J. Wales. 2002. Energy landscapes of model polyalanines. J. Chem. Phys. 117:1353-1376.
-
(2002)
J. Chem. Phys
, vol.117
, pp. 1353-1376
-
-
Mortenson, P.N.1
Evans, D.A.2
Wales, D.J.3
-
102
-
-
0034272374
-
Using a classical potential as an efficient importance function for sampling from an ab initio potential
-
Iftimie, R., D. Salahub, D. Wei, and J. Schofield. 2000. Using a classical potential as an efficient importance function for sampling from an ab initio potential. J. Chem. Phys. 113:4852-4862.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 4852-4862
-
-
Iftimie, R.1
Salahub, D.2
Wei, D.3
Schofield, J.4
-
103
-
-
0038515446
-
Monte Carlo simulations using sampling from an approximate potential
-
Gelb, L. D. 2003. Monte Carlo simulations using sampling from an approximate potential. J. Chem. Phys. 118:7747-7750.
-
(2003)
J. Chem. Phys
, vol.118
, pp. 7747-7750
-
-
Gelb, L.D.1
|