-
1
-
-
0018094892
-
Electrostatic effects in proteins
-
Perutz MF: Electrostatic effects in proteins. Science 1978, 201(4362):1187-1191. (Pubitemid 9029234)
-
(1978)
Science
, vol.201
, Issue.4362
, pp. 1187-1191
-
-
Perutz, M.F.1
-
2
-
-
0021476470
-
Calculations of electrostatic interactions in biological systems and in solutions
-
Warshel A, Russell ST: Calculations of electrostatic interactions in biological systems and in solutions. Q Rev Biophys 1984, 17(3):283-422.
-
(1984)
Q Rev Biophys
, vol.17
, Issue.3
, pp. 283-422
-
-
Warshel, A.1
Russell, S.T.2
-
4
-
-
0002538230
-
Dielectric relaxation in proteins: Microscopic and macroscopic models
-
Simonson T: Dielectric relaxation in proteins: microscopic and macroscopic models. Int J Quantum Chem 1999, 73(1):45-57. (Pubitemid 129648363)
-
(1999)
International Journal of Quantum Chemistry
, vol.73
, Issue.1
, pp. 45-57
-
-
Simonson, T.1
-
5
-
-
0023598484
-
Calculations of electrostatic properties in proteins. Analysis of contributions from induced protein dipoles
-
Van Belle D, Couplet I, Prevost M, Wodak SJ: Calculations of electrostatic properties in proteins: Analysis of contributions from induced protein dipoles. J Mol Biol 1987, 198(4):721- 735. (Pubitemid 18034985)
-
(1987)
Journal of Molecular Biology
, vol.198
, Issue.4
, pp. 721-735
-
-
Van Belle, D.1
Couplet, I.2
Prevost, M.3
Wodak, S.J.4
-
6
-
-
0031659673
-
Electrostatic coupling to pH-titrating sites as a source of cooperativity in protein-ligand binding
-
Spassov V, Bashford D: Electrostatic coupling to pH-titrating sites as a source of cooperativity in protein-ligand binding. Protein Sci 1998, 7(9):2012-2025. (Pubitemid 28432443)
-
(1998)
Protein Science
, vol.7
, Issue.9
, pp. 2012-2025
-
-
Spassov, V.1
Bashford, D.2
-
7
-
-
0031754295
-
Electrostatic contributions to the binding free energy of the cl repressor to DNA
-
Misra VK, Hecht JL, Yang AS, Honig B: Electrostatic Contributions to the Binding Free Energy of the l cI Repressor to DNA. Biophys J 1998, 75(5):2262-2273. (Pubitemid 28492110)
-
(1998)
Biophysical Journal
, vol.75
, Issue.5
, pp. 2262-2273
-
-
Misra, V.K.1
Hecht, J.L.2
Yang, A.-S.3
Honig, B.4
-
8
-
-
1642499126
-
Numerical calculations of the pH of maximal protein stability: The effect of the sequence composition and three-dimensional structure
-
DOI 10.1046/j.1432-1033.2003.03917.x
-
Alexov E: Numerical calculations of the pH of maximal protein stability. The effect of the sequence composition and three-dimensional structure. Eur J Biochem 2004, 271(1):173-185. (Pubitemid 38122176)
-
(2004)
European Journal of Biochemistry
, vol.271
, Issue.1
, pp. 173-185
-
-
Alexov, E.1
-
9
-
-
85067136744
-
The origins of pH dependent effects on protein stability: Applications to proteases
-
Alexov E, Honig B: The origins of pH dependent effects on protein stability: Applications to proteases. Biophys J 2002, 82(1):474a-474a.
-
(2002)
Biophys J
, vol.82
, Issue.1
-
-
Alexov, E.1
Honig, B.2
-
10
-
-
0027231258
-
On the pHdependence of protein stability
-
Yang AS,Honig B:On the pHdependence of protein stability. JMol Biol 1993, 231(2):459-474.
-
(1993)
JMol Biol
, vol.231
, Issue.2
, pp. 459-474
-
-
Yang, A.S.1
Honig, B.2
-
11
-
-
44849086045
-
Modeling salt dependence of protein-protein association: Linear vs non-linear Poisson-Boltzmann equation
-
Talley K, Kundrotas P, Alexov E: Modeling salt dependence of protein-protein association: Linear vs non-linear Poisson-Boltzmann equation. Commun Comput Phys 2008, 3(5):1071- 1086.
-
(2008)
Commun Comput Phys
, vol.3
, Issue.5
, pp. 1071-1086
-
-
Talley, K.1
Kundrotas, P.2
Alexov, E.3
-
12
-
-
33947669453
-
Poisson-Boltzmann calculations of nonspecific salt effects on protein-protein binding free energies
-
DOI 10.1529/biophysj.106.092122
-
Bertonati C, Honig B, Alexov E: Poisson-Boltzmann calculations of nonspecific salt effects on protein-protein binding free energies. Biophys J 2007, 92(6):1891-1899. (Pubitemid 46495254)
-
(2007)
Biophysical Journal
, vol.92
, Issue.6
, pp. 1891-1899
-
-
Bertonati, C.1
Honig, B.2
Alexov, E.3
-
13
-
-
36549094414
-
A surface constrained all atom solvent model for effective simulations of polar solutions
-
King G, Warshel A: A surface constrained all atom solvent model for effective simulations of polar solutions. J Chem Phys 1989, 91:3647.
-
(1989)
J Chem Phys
, vol.91
, pp. 3647
-
-
King, G.1
Warshel, A.2
-
14
-
-
0344778061
-
Semianalytical treatment of solvation for molecular mechanics and dynamics
-
Still WC, Tempczyk A, Hawley RC, Hendrickson T: Semianalytical treatment of solvation for molecular mechanics and dynamics. J Am Chem Soc 1990, 112(16):6127-6129.
-
(1990)
J Am Chem Soc
, vol.112
, Issue.16
, pp. 6127-6129
-
-
Still, W.C.1
Tempczyk, A.2
Hawley, R.C.3
Hendrickson, T.4
-
15
-
-
34447317018
-
Explicit-solvent molecular dynamics simulations of the polysaccharide schizophyllan in water
-
DOI 10.1529/biophysj.106.086116
-
Kony DB, Damm W, Stoll S, van Gunsteren WF, Hunenberger PH: Explicit-solvent molecular dynamics simulations of the polysaccharide schizophyllan in water. Biophys J 2007, 93(2):442-455. (Pubitemid 47057811)
-
(2007)
Biophysical Journal
, vol.93
, Issue.2
, pp. 442-455
-
-
Kony, D.B.1
Damm, W.2
Stoll, S.3
Van Gunsteren, W.F.4
Hunenberger, P.H.5
-
16
-
-
64549152027
-
Explicit-water molecular dynamics study of a short-chain 3,3 ionene in solutions with sodium halides
-
Druchok M, Vlachy V, Dill KA: Explicit-water molecular dynamics study of a short-chain 3,3 ionene in solutions with sodium halides. J Chem Phys 2009, 130(13):134903.
-
(2009)
J Chem Phys
, vol.130
, Issue.13
, pp. 134903
-
-
Druchok, M.1
Vlachy, V.2
Dill, K.A.3
-
17
-
-
38949141177
-
Review: Continuum molecular electrostatics, salt effects, and counterion binding - A review of the Poisson-Boltzmann theory and its modifications
-
DOI 10.1002/bip.20877
-
Grochowski P, Trylska J: Continuum molecular electrostatics, salt effects, and counterion binding - a review of the Poisson-Boltzmann theory and its modifications. Biopolymers 2008, 89(2):93-113. (Pubitemid 351211641)
-
(2008)
Biopolymers
, vol.89
, Issue.2
, pp. 93-113
-
-
Grochowski, P.1
Trylska, J.2
-
18
-
-
33644503525
-
Multiconformation continuum electrostatics analysis of the NhaA Na+/H+ antiporter of Escherichia coli with functional implications
-
Olkhova E, Hunte C, Screpanti E, Padan E, Michel H: Multiconformation continuum electrostatics analysis of the NhaA Na+/H+ antiporter of Escherichia coli with functional implications. Proc Natl Acad Sci U S A 2006, 103(8):2629-2634.
-
(2006)
Proc Natl Acad Sci U S A
, vol.103
, Issue.8
, pp. 2629-2634
-
-
Olkhova, E.1
Hunte, C.2
Screpanti, E.3
Padan, E.4
Michel, H.5
-
19
-
-
0036533445
-
A critical analysis of continuum electrostatics: The screened Coulomb potential-implicit solvent model and the study of the alanine dipeptide and discrimination of misfolded structures of proteins
-
DOI 10.1002/prot.10059
-
Hassan SA,Mehler EL: A critical analysis of continuumelectrostatics: the screened Coulomb potential - implicit solvent model and the study of the alanine dipeptide and discrimination of misfolded structures of proteins. Proteins 2002, 47(1):45-61. (Pubitemid 34195253)
-
(2002)
Proteins: Structure, Function and Genetics
, vol.47
, Issue.1
, pp. 45-61
-
-
Hassan, S.A.1
Mehler, E.L.2
-
20
-
-
10344234690
-
Modeling loop reorganization free energies of acetylcholinesterase: A comparison of explicit and implicit solvent models
-
DOI 10.1002/prot.20294
-
Olson MA: Modeling loop reorganization free energies of acetylcholinesterase: a comparison of explicit and implicit solventmodels. Proteins: Structure, Function, and Bioinformatics 2004, 57(4):645-650. (Pubitemid 39626986)
-
(2004)
Proteins: Structure, Function and Genetics
, vol.57
, Issue.4
, pp. 645-650
-
-
Olson, M.A.1
-
21
-
-
80052270875
-
An evaluation of poisson-boltzmann electrostatic free energy calculations through comparison with experimental mutagenesis data
-
Gorham RD, Jr., Kieslich CA, Nichols A, Sausman NU, Foronda M, Morikis D: An evaluation of poisson-boltzmann electrostatic free energy calculations through comparison with experimental mutagenesis data. Biopolymers 2011.
-
(2011)
Biopolymers
-
-
Gorham Jr., R.D.1
Kieslich, C.A.2
Nichols, A.3
Sausman, N.U.4
Foronda, M.5
Morikis, D.6
-
22
-
-
33947669453
-
Poisson-Boltzmann calculations of nonspecific salt effects on protein-protein binding free energies
-
DOI 10.1529/biophysj.106.092122
-
Bertonati C, Honig B, Alexov E: Poisson-Boltzmann calculations of nonspecific salt effects on protein-protein binding free energies. Biophys J 2007, 92(6):1891-1899. (Pubitemid 46495254)
-
(2007)
Biophysical Journal
, vol.92
, Issue.6
, pp. 1891-1899
-
-
Bertonati, C.1
Honig, B.2
Alexov, E.3
-
23
-
-
9244224092
-
An efficient hybrid explicit/implicit solvent method for biomolecular simulations
-
Lee MS, Salsbury Jr FR, Olson MA: An efficient hybrid explicit/implicit solvent method for biomolecular simulations. J Comput Chem 2004, 25(16):1967-1978.
-
(2004)
J Comput Chem
, vol.25
, Issue.16
, pp. 1967-1978
-
-
Lee, M.S.1
Salsbury Jr., F.R.2
Olson, M.A.3
-
24
-
-
0033214430
-
Explicit and implicitwater simulations of a beta-hairpin peptide
-
Ma B,Nussinov R: Explicit and implicitwater simulations of a beta-hairpin peptide. Proteins 1999, 37(1):73-87.
-
(1999)
Proteins
, vol.37
, Issue.1
, pp. 73-87
-
-
Ma Bnussinov, R.1
-
25
-
-
79955683225
-
A comparison of implicit- and explicitsolvent simulations of self-assembly in block copolymer and solute systems
-
Spaeth JR, Kevrekidis IG, Panagiotopoulos AZ: A comparison of implicit- and explicitsolvent simulations of self-assembly in block copolymer and solute systems. J Chem Phys 2011, 134(16):164902.
-
(2011)
J Chem Phys
, vol.134
, Issue.16
, pp. 164902
-
-
Spaeth, J.R.1
Kevrekidis, I.G.2
Panagiotopoulos, A.Z.3
-
26
-
-
42149168977
-
A hybrid explicit/implicit solvation method for firstprinciple molecular dynamics simulations
-
Brancato G, Rega N, Barone V: A hybrid explicit/implicit solvation method for firstprinciple molecular dynamics simulations. J Chem Phys 2008, 128(14):144501.
-
(2008)
J Chem Phys
, vol.128
, Issue.14
, pp. 144501
-
-
Brancato, G.1
Rega, N.2
Barone, V.3
-
27
-
-
0036607678
-
An inhomogeneous model of protein dielectric properties: Intrinsic polarizabilities of amino acids
-
Song X: An inhomogeneous model of protein dielectric properties: Intrinsic polarizabilities of amino acids. J Chem Phys 2002, 116:9359.
-
(2002)
J Chem Phys
, vol.116
, pp. 9359
-
-
Song, X.1
-
28
-
-
0001315749
-
A model of a local dielectric constant in proteins
-
Voges D, Karshikoff A: A model of a local dielectric constant in proteins. J Chem Phys 1998, 108:2219.
-
(1998)
J Chem Phys
, vol.108
, pp. 2219
-
-
Voges, D.1
Karshikoff, A.2
-
29
-
-
0017429069
-
Areas, volumes, packing, and protein structure
-
Richards FM: Areas, volumes, packing, and protein structure.Ann Rev Biophys Bioeng 1977, 6(1):151-176.
-
(1977)
Ann Rev Biophys Bioeng
, vol.6
, Issue.1
, pp. 151-176
-
-
Richards, F.M.1
-
30
-
-
0033614791
-
Calculated protein and proton motions coupled to electron transfer: Electron transfer from QA-to QB in bacterial photosynthetic reaction centers
-
Alexov E, Gunner M: Calculated protein and proton motions coupled to electron transfer: electron transfer from QA-to QB in bacterial photosynthetic reaction centers. Biochemistry 1999, 38(26):8253-8270.
-
(1999)
Biochemistry
, vol.38
, Issue.26
, pp. 8253-8270
-
-
Alexov, E.1
Gunner, M.2
-
31
-
-
0029769803
-
Electrostatics and electrodynamics of bacteriorhodopsin
-
Porschke D: Electrostatics and electrodynamics of bacteriorhodopsin. Biophys J 1996, 71(6):3381-3391. (Pubitemid 26422379)
-
(1996)
Biophysical Journal
, vol.71
, Issue.6
, pp. 3381-3391
-
-
Porschke, D.1
-
33
-
-
0022816745
-
The dielectric constant of a folded protein
-
Gilson MK, Honig BH: The dielectric constant of a folded protein. Biopolymers 1986, 25(11):2097-2119.
-
(1986)
Biopolymers
, vol.25
, Issue.11
, pp. 2097-2119
-
-
Gilson, M.K.1
Honig, B.H.2
-
34
-
-
0000083584
-
Microscopic simulations of macroscopic dielectric constants of solvated proteins
-
King G, Lee FS, Warshel A: Microscopic simulations of macroscopic dielectric constants of solvated proteins. J Chem Phys 1991, 95:4366.
-
(1991)
J Chem Phys
, vol.95
, pp. 4366
-
-
King, G.1
Lee, F.S.2
Warshel, A.3
-
36
-
-
0024086838
-
A theoretical study of the dielectric constant of protein
-
Nakamura H, Sakamoto T,Wada A: A theoretical study of the dielectric constant of protein. Protein Engineering 1988, 2(3):177.
-
(1988)
Protein Engineering
, vol.2
, Issue.3
, pp. 177
-
-
Nakamura, H.1
Sakamoto, T.2
Wada, A.3
-
37
-
-
0001008706
-
Dielectric properties of trypsin inhibitor and lysozyme calculated from molecular dynamics simulations
-
Smith PE, Brunne RM, Mark AE, Van Gunsteren WF: Dielectric properties of trypsin inhibitor and lysozyme calculated from molecular dynamics simulations. J Phys Chem 1993, 97(9):2009-2014.
-
(1993)
J Phys Chem
, vol.97
, Issue.9
, pp. 2009-2014
-
-
Smith, P.E.1
Brunne, R.M.2
Mark, A.E.3
Van Gunsteren, W.F.4
-
38
-
-
0029016182
-
Classical electrostatics in biology and chemistry
-
Honig B, Nicholls A: Classical electrostatics in biology and chemistry. Science 1995, 268(5214):1144.
-
(1995)
Science
, vol.268
, Issue.5214
, pp. 1144
-
-
Honig, B.1
Nicholls, A.2
-
39
-
-
0031076776
-
PH-dependence of protein stability: Absolute electrostatic free energy differences between conformations
-
Schaefer M, Sommer M, Karplus M: pH-dependence of protein stability: Absolute electrostatic free energy differences between conformations. J Phys Chem B 1997, 101(9):1663-1683. (Pubitemid 127628043)
-
(1997)
Journal of Physical Chemistry B
, vol.101
, Issue.9
, pp. 1663-1683
-
-
Schaefer, M.1
Sommer, M.2
Karplus, M.3
-
40
-
-
0036708444
-
Electrostatic contributions to T4 lysozyme stability: Solvent-exposed charges versus semi-buried salt bridges
-
Dong F, Zhou HX: Electrostatic contributions to T4 lysozyme stability: Solvent-exposed charges versus semi-buried salt bridges. Biophys J 2002, 83(3):1341-1347. (Pubitemid 34977707)
-
(2002)
Biophysical Journal
, vol.83
, Issue.3
, pp. 1341-1347
-
-
Dong, F.1
Zhou, H.-X.2
-
41
-
-
0038650855
-
Comparison of calculation and experiment implicates significant electrostatic contributions to the binding stability of barnase and barstar
-
Dong F, Vijayakumar M, Zhou HX: Comparison of calculation and experiment implicates significant electrostatic contributions to the binding stability of barnase and barstar. Biophys J 2003, 85(1):49-60. (Pubitemid 36753615)
-
(2003)
Biophysical Journal
, vol.85
, Issue.1
, pp. 49-60
-
-
Dong, F.1
Vijayakumar, M.2
Zhou, H.-X.3
-
42
-
-
34249039431
-
Do electrostatic interactions destabilize protein-nucleic acid binding?
-
DOI 10.1002/bip.20708
-
Qin S, Zhou HX: Do electrostatic interactions destabilize protein-nucleic acid binding? Biopolymers 2007, 86(2):112-118. (Pubitemid 46814983)
-
(2007)
Biopolymers
, vol.86
, Issue.2
, pp. 112-118
-
-
Qin, S.1
Zhou, H.-X.2
-
43
-
-
0037236095
-
as
-
DOI 10.1002/prot.10265
-
Alexov E: Role of the protein side-chain fluctuations on the strength of pair-wise electrostatic interactions: comparing experimental with computed pK(a)s. Proteins 2003, 50(1):94-103. (Pubitemid 36090611)
-
(2003)
Proteins: Structure, Function and Genetics
, vol.50
, Issue.1
, pp. 94-103
-
-
Alexov, E.1
-
44
-
-
68949089840
-
On the electrostatic component of protein-protein binding free energy
-
Talley K, Ng C, Shoppell M, Kundrotas P, Alexov E: On the electrostatic component of protein-protein binding free energy. PMC Biophys 2008, 1(1):2.
-
(2008)
PMC Biophys
, vol.1
, Issue.1
, pp. 2
-
-
Talley, K.1
Ng, C.2
Shoppell, M.3
Kundrotas, P.4
Alexov, E.5
-
45
-
-
44349142271
-
Electrostatic effects in a network of polar and ionizable groups in staphylococcal nuclease
-
Baran KL, Chimenti MS, Schlessman JL, Fitch CA, Herbst KJ, Garcia-Moreno BE: Electrostatic effects in a network of polar and ionizable groups in staphylococcal nuclease. J Mol Biol 2008, 379(5):1045-1062.
-
(2008)
J Mol Biol
, vol.379
, Issue.5
, pp. 1045-1062
-
-
Baran, K.L.1
Chimenti, M.S.2
Schlessman, J.L.3
Fitch, C.A.4
Herbst, K.J.5
Garcia-Moreno, B.E.6
-
46
-
-
0036228118
-
Distance dependence and salt sensitivity of pairwise, coulombic interactions in a protein
-
DOI 10.1110/ps.4700102
-
Lee KK, Fitch CA, Garc'ia-Moreno EB: Distance dependence and salt sensitivity of pairwise, coulombic interactions in a protein. Protein science 2002, 11(5):1004-1016. (Pubitemid 34441220)
-
(2002)
Protein Science
, vol.11
, Issue.5
, pp. 1004-1016
-
-
Lee, K.K.1
Fitch, C.A.2
Bertrand Garcia-Moreno, E.3
-
47
-
-
0347755642
-
ProTherm, version 4.0: Thermodynamic database for proteins and mutants
-
Bava KA, Gromiha MM, Uedaira H, Kitajima K, Sarai A: ProTherm, version 4.0: thermodynamic database for proteins and mutants. Nucleic acids research 2004, 32(suppl 1):D120.
-
(2004)
Nucleic Acids Research
, vol.32
, Issue.SUPPL. 1
-
-
Bava, K.A.1
Gromiha, M.M.2
Uedaira, H.3
Kitajima, K.4
Sarai, A.5
-
48
-
-
0033954256
-
The protein data bank
-
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat T, Weissig H, Shindyalov IN, Bourne PE: The protein data bank. Nucleic acids research 2000, 28(1):235.
-
(2000)
Nucleic Acids Research
, vol.28
, Issue.1
, pp. 235
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
49
-
-
0030040323
-
Reduced surface: An efficient way to compute molecular surfaces
-
Sanner MF, Olson AJ, Spehner JC: Reduced surface: an efficient way to compute molecular surfaces. Biopolymers 1996, 38(3):305-320.
-
(1996)
Biopolymers
, vol.38
, Issue.3
, pp. 305-320
-
-
Sanner, M.F.1
Olson, A.J.2
Spehner, J.C.3
-
50
-
-
0003684555
-
-
Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St Louis, MO
-
Ponder JW: TINKER: software tools for molecular design. Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St Louis, MO 1998.
-
(1998)
TINKER: Software Tools for Molecular Design.
-
-
Ponder, J.W.1
-
51
-
-
2942532422
-
Development and testing of a general amber force field
-
Wang J,Wolf RM, Caldwell JW, Kollman PA, Case DA: Development and testing of a general amber force field. J Comput Chem 2004, 25(9):1157-1174.
-
(2004)
J Comput Chem
, vol.25
, Issue.9
, pp. 1157-1174
-
-
Wang Jwolf, R.M.1
Caldwell, J.W.2
Kollman, P.A.3
Case, D.A.4
-
52
-
-
79960091949
-
A missense mutation in CLIC2 associated with intellectual disability is predicted by in silico modeling to affect protein stability and dynamics
-
Witham S, Takano K, Schwartz C, Alexov E: A missense mutation in CLIC2 associated with intellectual disability is predicted by in silico modeling to affect protein stability and dynamics. Proteins 2011.
-
(2011)
Proteins
-
-
Witham, S.1
Takano, K.2
Schwartz, C.3
Alexov, E.4
-
53
-
-
79957582046
-
In silico and in vitro investigations of the mutability of disease-causing missense mutation sites in spermine synthase
-
Zhang Z, Norris J, Schwartz C, Alexov E: In silico and in vitro investigations of the mutability of disease-causing missense mutation sites in spermine synthase. PLoS One 2011, 6(5):e20373.
-
(2011)
PLoS One
, vol.6
, Issue.5
-
-
Zhang, Z.1
Norris, J.2
Schwartz, C.3
Alexov, E.4
-
54
-
-
77956276773
-
Computational analysis of missense mutations causing Snyder-Robinson syndrome
-
Zhang Z, Teng S,Wang L, Schwartz CE, Alexov E: Computational analysis of missense mutations causing Snyder-Robinson syndrome. Hum Mutat 2010, 31(9):1043-1049.
-
(2010)
Hum Mutat
, vol.31
, Issue.9
, pp. 1043-1049
-
-
Zhang, Z.1
Teng, S.2
Wang, L.3
Schwartz, C.E.4
Alexov, E.5
-
55
-
-
0035913537
-
Extending the applicability of the nonlinear Poisson-Boltzmann equation: Multiple dielectric constants and multivalent ions
-
DOI 10.1021/jp010454y
-
Rocchia W, Alexov E, Honig B: Extending the applicability of the nonlinear Poisson- Boltzmann equation: Multiple dielectric constants andmultivalent ions. J Phys ChemB 2001, 105(28):6507-6514. (Pubitemid 35339019)
-
(2001)
Journal of Physical Chemistry B
, vol.105
, Issue.28
, pp. 6507-6514
-
-
Rocchia, W.1
Alexov, E.2
Honig, B.3
-
56
-
-
0037080244
-
Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects
-
DOI 10.1002/jcc.1161
-
Rocchia W, Sridharan S, Nicholls A, Alexov E, Chiabrera A, Honig B: Rapid grid based construction of themolecular surface and the use of induced surface charge to calculate reaction field energies: Applications to themolecular systems and geometric objects. J Comput Chem 2002, 23(1):128-137. (Pubitemid 34063137)
-
(2002)
Journal of Computational Chemistry
, vol.23
, Issue.1
, pp. 128-137
-
-
Rocchia, W.1
Sridharan, S.2
Nicholls, A.3
Alexov, E.4
Chiabrera, A.5
Honig, B.6
-
57
-
-
84986512474
-
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
-
Brooks BR, Bruccoleri RE, Olafson BD: CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. J Comput Chem 1983, 4(2):187-217.
-
(1983)
J Comput Chem
, vol.4
, Issue.2
, pp. 187-217
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
-
58
-
-
33645941402
-
TheOPLS (optimized potentials for liquid simulations) potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
-
JorgensenWL, Tirado-Rives J: TheOPLS (optimized potentials for liquid simulations) potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. J Am Chem Soc 1988, 110(6):1657-1666.
-
(1988)
J Am Chem Soc
, vol.110
, Issue.6
, pp. 1657-1666
-
-
Jorgensen, W.L.1
Tirado-Rives, J.2
-
59
-
-
0029633152
-
Electrostatics and diffusion of molecules in solution: Simulations with the University of Houston Brownian Dynamics program
-
Madura JD, Briggs JM, Wade RC, Davis ME, Luty BA, Ilin A, Antosiewicz J, Gilson MK, Bagheri B, Scott LR: Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program. Comp Phys Commun 1995, 91(1- 3):57-95.
-
(1995)
Comp Phys Commun
, vol.91
, Issue.1-3
, pp. 57-95
-
-
Madura, J.D.1
Briggs, J.M.2
Wade, R.C.3
Davis, M.E.4
Luty, B.A.5
Ilin, A.6
Antosiewicz, J.7
Gilson, M.K.8
Bagheri, B.9
Scott, L.R.10
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