-
8
-
-
0030019808
-
The in vitro ejection of zinc from human immunodeficiency virus (HIV) type 1 nucleocapsid protein by disulfide benzamides with cellular anti-HIV activity
-
(1996)
Proc Natl Acad Sci USA
, vol.93
, pp. 969-973
-
-
Tummino, P.1
Scholten, J.2
Harvey, P.3
Holler, T.4
Malonet, L.5
Gogliotti, R.6
Domagala, J.7
Hupe, D.8
-
16
-
-
0032569167
-
The limitations of X-ray absorption spectroscopy for determining the structure of zinc sites in proteins: When is a tetrathiolae not a tetrathiolate?
-
(1998)
J Am Chem Soc
, vol.120
, pp. 8401-8409
-
-
Clark-Baldwin, K.1
Tierney, D.2
Govindswamy, N.3
Gruff, E.4
Kim, C.5
Berg, J.6
Koch, S.7
Penner-Hahn, J.8
-
17
-
-
0033179802
-
The geometry of metal-ligand interactions relevant to proteins
-
(1999)
Acta Cryst D
, vol.55
, pp. 1432-1443
-
-
Harding, M.1
-
19
-
-
0034669246
-
Tetrahedral vs octahedral zinc complexes with ligands of biological interest: A DFT/CDM study
-
(2000)
J Am Chem Soc
, vol.122
, pp. 11146-11153
-
-
Dudev, T.1
Lim, C.2
-
20
-
-
0001631057
-
The coordination chemistry of the catalytic zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations
-
(1994)
Int J Quant Chem
, vol.52
, pp. 1229-1243
-
-
Ryde, U.1
-
21
-
-
0029033663
-
On the role of Glu68 in alcohol dehydrogenase
-
(1995)
Prot Sci
, vol.4
, pp. 1124-1132
-
-
Ryde, U.1
-
22
-
-
0347652666
-
Ab initio calculations of proton dissociation energies of zinc ligands: Hypothesis of imidazolate as zinc ligand in proteins
-
(1999)
J Phys Chem B
, vol.103
, pp. 8773-8779
-
-
El Yazal, J.1
Pang, Y.2
-
28
-
-
84986440367
-
2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded on ab initio self-consistent field super-molecular computations
-
(1995)
J Comp Chem
, vol.16
, pp. 856-882
-
-
Gresh, N.1
-
34
-
-
84881454506
-
-
Pittsburgh, PA: Gaussian, Inc
-
(1998)
Gaussian 98, Revision A
-
-
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., Jr.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.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Chal-lacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
35
-
-
0000189651
-
Density functional thermochemistry. III. The role of exact exchange
-
(1993)
J Chem Phys
, vol.98
, pp. 5648
-
-
Becke, A.1
-
36
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
(1988)
Phys Rev B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.3
-
39
-
-
0037061931
-
Ab initio density functional theory calculations and vibrational analysis of zinc-bound 4-methylimidazole as a model of a histidine ligand in metalloenzymes
-
(2002)
J Phys Chem A
, vol.106
, pp. 3377-3390
-
-
Hasegawa, K.1
Ono, T.2
Noguchi, T.3
-
41
-
-
0030570305
-
Vibrational frequency prediction using density functional theory
-
(1996)
Chem Phys Lett
, vol.256
, pp. 391-399
-
-
Wong, M.1
-
46
-
-
0029633152
-
Electrostatics and diffusion of molecules in solution: Simulations with the University of Houston Brownian Dynamics program
-
(1995)
Comp Phys Comm
, vol.91
, pp. 57-95
-
-
Madura, J.1
Briggs, J.2
Wade, R.3
Davis, M.4
Luty, B.5
Ilin, A.6
Antosiewicz, J.7
Gilson, M.8
Baheri, B.9
Scott, L.10
McCammon, J.11
-
47
-
-
0035961089
-
Absolute hydration free energy of the proton from first-principles electronic structure calculations
-
(2002)
J Phys Chem A
, vol.105
, pp. 11534-11540
-
-
Zhan, C.1
Dixon, D.2
-
48
-
-
84946893847
-
Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects
-
(1981)
Chem Phys
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
49
-
-
0000304948
-
Accurate first principles calculation of molecular charge distributions and solvation energies from ab initio quantum mechanics and continuum dielectric theory
-
(1994)
J Am Chem Soc
, vol.116
, pp. 11875-11882
-
-
Tannor, D.1
Marten, B.2
Murphy, R.3
Friesner, R.A.4
Sitkoff, D.5
Nicholls, A.6
Ringnalda, M.7
Goddard W. III8
Honig, B.9
-
53
-
-
0041784950
-
An all-atom empirical potential for molecular modelling and dynamics study of proteins
-
(1998)
J Phys Chem B
, vol.102
, pp. 3586-3616
-
-
Mackerell, A.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.4
Evanseck, J.5
Field, M.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.18
Prodhom, B.19
Reiher, W.20
Roux, B.21
Smith, J.22
Stote, R.23
Straub, J.24
Watanabe, M.25
Wiorkiewicz-Kuczera, J.26
Yin, D.27
Karplus, M.28
more..
-
57
-
-
0033954256
-
The Protein Data Bank
-
(2000)
Nucl Acids Res
, vol.28
, pp. 235-242
-
-
Berman, H.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.5
Weissig, H.6
Shindyalov, I.7
Bourne, P.8
-
61
-
-
80053073402
-
The dielectric constant of cytochrome c from simulations in a water droplet including all electrostatic interactions
-
(1998)
J Am Chem Soc
, vol.120
, pp. 4875-4876
-
-
Simonson, T.1
-
63
-
-
0035823823
-
Dielectric relaxation in an enzyme active site: Molecular dynamics simulations intepreted with a macroscopic continuum model
-
(2001)
J Am Chem Soc
, vol.123
, pp. 11047-11056
-
-
Archontis, G.1
Simonson, T.2
-
71
-
-
0034314630
-
Theoretical methods for the description of the solvent effect in biomolecular systems
-
(2000)
Chem Rev
, vol.100
, pp. 4187-4226
-
-
Orozco, M.1
Luque, F.2
-
73
-
-
0026244229
-
MOLSCRIPT. A program to produce both detailed and schematic plots of protein structures
-
(1991)
J Appl Cryst
, vol.24
, pp. 946-950
-
-
Kraulis, P.1
-
74
-
-
0037067059
-
Factors governing the protonation state of cysteines in proteins: An ab initio/CDM study
-
(2002)
J Am Chem Soc
, vol.124
, pp. 6759-6766
-
-
Dudev, T.1
Lim, C.2
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