-
1
-
-
0015505502
-
Conformational equilibria in alpha-chymotrypsin and delta-chymotrypsin-energetics and importance of salt bridge
-
(1972)
J Mol Biol
, vol.64
, pp. 497-509
-
-
Fersht, A.R.1
-
2
-
-
0019873836
-
Effect of Cysteine-25 on the Ionization of histidine-159 in papain as determined by proton nuclear magnetic-resonance spectroscopy-evidence for a His-159-Cys-25 ion-pair and its possible role in catalysis
-
(1981)
Biochemistry
, vol.20
, pp. 48-51
-
-
Lewis, S.D.1
Johnson, F.A.2
Shafer, J.A.3
-
7
-
-
0032505872
-
Characterization of pKa values and titration shifts in the cytotoxic ribonuclease α-sarcin by NMR. Relationship between electrostatic interactions, structure, and catalytic function
-
(1998)
Biochemistry
, vol.37
, pp. 15865-15876
-
-
Perez-Canadillas, J.M.1
Campoa-Olivas, R.2
Lacadena, J.3
Martinez del Pozo, A.4
Gavilanes, J.G.5
Santoro, J.6
Rico, M.7
Bruix, M.8
-
9
-
-
0000414723
-
Electrostatic potentials in Rhodopseudomonas viridis reaction centers: Implications for the driving force and directionality of electron transfer
-
(1996)
J Phys Chem
, vol.100
, pp. 4277-4291
-
-
Gunner, M.R.1
Nicholls, A.2
Honig, B.3
-
11
-
-
0028790411
-
Pathway of proton transfer in bacterial reaction centers: Further investigations on the role of Ser-L223 studied by site-directed mutagenesis
-
(1995)
Biochemistry
, vol.34
, Issue.48
, pp. 15742-15750
-
-
Paddock, M.L.1
Feher, G.2
Okamura, M.Y.3
-
13
-
-
0032856161
-
Buried, charged, non-ion paired aspartic acid 76 contributes favorably to the conformational stability of ribonucluease
-
(1999)
Biochemistry
, vol.38
, pp. 13379-13384
-
-
Giletto, A.1
Pace, C.N.2
-
14
-
-
0028951968
-
pH, ionic strength, and temperature dependence of ionization equilibria for the carboxyl groups in turkey ovomucoid third domain
-
(1995)
Biochemistry
, vol.34
, pp. 4714-4723
-
-
Schaller, W.1
Robertson, A.D.2
-
25
-
-
0001082754
-
Structurally symmetrical N + H ... H + N bonds. The proton potential as a function of the pKa of the N-base, FTIR results and quantum chemical calculations
-
(1995)
J Am Chem Soc
, vol.99
, pp. 1889-1895
-
-
Rabold, A.1
Bauer, R.2
Zundel, G.3
-
26
-
-
0019889036
-
a, proton transfer reactions, and general acid catalysis reactions in enzymes
-
(1981)
Biochemistry
, vol.20
, pp. 3167-3177
-
-
Warshel, A.1
-
30
-
-
0032562699
-
Functional microdomains in G protein-coupled receptors: The conserved arginine cage motif in the gonadotropin-releasing hormone receptor
-
(1998)
J Biol Chem
, vol.273
, pp. 10445-10453
-
-
Ballesteros, J.A.1
Kitanovic, S.2
Guarnieri, F.3
Davies, P.4
Fromme, B.J.5
Konvicka, K.6
Chi, L.7
Millar, R.8
Davidson, J.S.9
Weinstein, H.10
Sealfon, S.11
-
31
-
-
0033012333
-
A self-consistent, microenvironment modulated screened Coulomb potential approximation to calculate pH dependent electrostatic effects in proteins
-
(1999)
Biophys J
, vol.77
, pp. 3-22
-
-
Mehler, E.L.1
Guarnieri, F.2
-
32
-
-
0000703443
-
A self-consistent, Free energy based approximation to calculate pH dependent electrostatic effects in proteins
-
(1996)
J Phys Chem
, vol.100
, pp. 16006-16018
-
-
Mehler, E.L.1
-
36
-
-
0018607849
-
The hydrophobic fragmental constant; an extension to a 1000 data point set
-
(1979)
Eur J Med Chem
, vol.14
, pp. 479-488
-
-
Rekker, R.F.1
-
38
-
-
0019864695
-
Steric and lipophobic components of the hydrophobic fragmental constant
-
(1981)
Drug Res
, vol.31
, Issue.II
, pp. 1053-1058
-
-
Testa, B.1
Seiler, P.2
-
44
-
-
84988091798
-
Continuum radial dielectric functions for ion and dipole solution systems
-
(1989)
J Comp Chem
, vol.10
, pp. 77-93
-
-
Ehrenson, S.1
-
45
-
-
33751499830
-
Multiple-site titration curves of proteins: An analysis of exact and approximate methods for their calculation
-
(1991)
J Phys Chem
, vol.95
, pp. 9556-9561
-
-
Bashford, D.1
Karplus, M.2
-
46
-
-
0027477251
-
Multiple-site titration and molecular modeling: Two rapid methods for computing energies and forces for ionizable groups in proteins
-
(1993)
Proteins: Struct Funct Genet
, vol.15
, pp. 266-282
-
-
Gilson, M.K.1
-
53
-
-
84988109729
-
Atomic physicochemical parameters for three-dimensional structure-directed quantitative structure-activity relationships I. Partition coefficients as a measure of hydrophobicity
-
(1986)
J Comp Chem
, vol.7
, pp. 565-577
-
-
Ghose, A.K.1
Crippen, G.M.2
-
55
-
-
0033587492
-
Specificity and catalysis of uracil DNA glycosylase. A molecular dynamics study of reactant and product complexes with DNA
-
(1999)
Biochemistry
, vol.38
, pp. 9209-9220
-
-
Luo, N.1
Mehler, E.2
Osman, R.3
-
62
-
-
0000217485
-
Self-consistent parametrization of bio molecules for molecular modeling and condensed phase simulations
-
(1992)
Biophys J
, vol.6
-
-
MacKerell, A.D.J.1
Bashfod, D.2
Bellot, M.3
Dunbrack, R.L.J.4
Field, M.J.5
Fischer, S.6
Gao, J.7
Guo, H.8
Ha, S.9
Joseph, D.10
Kuchnir, L.11
Kuczera, K.12
Lau, F.T.K.13
Mattos, C.14
Michnick, S.15
Ngo, T.16
Nguyen, D.T.17
Prodhom, B.18
Roux, B.19
Schlenkrich, M.20
Smith, J.21
Stote, R.22
Straub, J.23
Wiorkiewicz-Kuczera, J.24
Karplus, M.25
more..
-
63
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
(1998)
J Phys Chem B
, vol.102
, pp. 3586-3616
-
-
MacKerell, J.A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack R.L., Jr.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-McCarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.T.K.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.T.18
Prodhom, B.19
Reiher, I.W.E.20
Roux, B.21
Schlenkrich, M.22
Smith, J.C.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiorkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
64
-
-
0030586824
-
Crystal structure of eukariotic (pea seedling) copper-containing amine oxidase at 2.2 A resolution
-
(1996)
Structure
, vol.4
, pp. 943-955
-
-
Kumar, V.D.1
Dooley, D.M.2
Freeman, H.C.3
Guss, J.M.4
Harvey, I.5
McGuirl, M.A.6
Wilce, M.C.J.7
Zubak, V.M.8
-
65
-
-
0004133516
-
-
Pittsburgh, PA: Gaussian, Inc.
-
(2001)
Gaussian 98
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.J.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Salvador, P.30
Dannenberg, J.J.31
Malick, D.K.32
Rabuck, A.D.33
Raghavachari, K.34
Foresman, J.B.35
Cioslowski, J.36
Ortiz, J.V.37
Baboul, A.G.38
Stefanov, B.B.39
Liu, G.40
Liashenko, A.41
Piskorz, P.42
Komaromi, I.43
Gomperts, R.44
Martin, R.L.45
Fox, D.J.46
Keith, T.47
Al-Laham, M.A.48
Peng, C.Y.49
Nanayakkara, A.50
Challacombe, M.51
Gill, P.M.W.52
Johnson, B.53
Chen, W.54
Wong, M.W.55
Andres, J.L.56
Gonzalez, C.57
Head-Gordon, M.58
Replogle, E.S.59
Pople, J.A.60
more..
-
67
-
-
33748593093
-
Improving the continuum dielectric approach to calculating pKa's of ionizable groups in proteins
-
(1996)
J Phys Chem
, vol.100
, pp. 17373-17387
-
-
Demchuk, E.1
Wade, R.C.2
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