Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 16

Results: 14

Helix motion in protein C12A-p8 MTCP1: Comparison of molecular dynamics simulations and multifield NMR relaxation data.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1577, doi. 10.1002/jcc.10114

By:

Barthe, Philippe;
Roumestand, Christian;
Déméné, Hélène;
Chiche, Laurent

Publication type:

Article

Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1515, doi. 10.1002/jcc.10125

By:

Kaminski, George A.;
Stern, Harry A.;
Berne, B. J.;
Friesner, Richard A.;
Cao, Yixiang X.;
Murphy, Robert B.;
Zhou, Ruhong;
Halgren, Thomas A.

Publication type:

Article

Theoretical study of sheets formed by β-peptides.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1551, doi. 10.1002/jcc.10136

By:

Lin, Jin-Qiu;
Luo, Shi-Wei;
Wu, Yun-Dong

Publication type:

Article

Pattern recognition and massively distributed computing.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1544, doi. 10.1002/jcc.10107

By:

Davies, E. Keith;
Glick, Meir;
Harrison, Karl N.;
Richards, W. Graham

Publication type:

Article

p Ka, MM, and QM studies of mechanisms of β-lactamases and penicillin-binding proteins: Acylation step.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1559, doi. 10.1002/jcc.10129

By:

Massova, Irina;
Kollman, Peter A.

Publication type:

Article

Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1532, doi. 10.1002/jcc.10099

By:

Chaumont, Alain;
Wipff, Georges

Publication type:

Article

Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1587, doi. 10.1002/jcc.10157

By:

Suárez, Dimas;
Díaz, Natalia;
Merz, Kenneth M.

Publication type:

Article

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1623, doi. 10.1002/jcc.10128

By:

Jakalian, Araz;
Jack, David B.;
Bayly, Christopher I.

Publication type:

Article

Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1656, doi. 10.1002/jcc.10168

By:

Kairys, Visvaldas;
Gilson, Michael K.

Publication type:

Article

Dynamic Charge Equilibration-Morse stretch force field: Application to energetics of pure silica zeolites.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1507, doi. 10.1002/jcc.10130

By:

Sefcik, Jan;
Demiralp, Ersan;
Cagin, Tahir;
Goddard, William A.

Publication type:

Article

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1497, doi. 10.1002/jcc.10127

By:

Ren, Pengyu;
Ponder, Jay W.

Publication type:

Article

Foreword.

Published in:

2002

By:

Frenking, Gernot;
Jorgensen, William L.

Publication type:

Other

Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeH n/GeH.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1642, doi. 10.1002/jcc.10397

By:

Li, Qian-Shu;
Lü, Rui-Hua;
Xie, Yaoming;
Schaefer, Henry F.

Publication type:

Article

PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1601, doi. 10.1002/jcc.10162

By:

Repasky, Matthew P.;
Chandrasekhar, Jayaraman;
Jorgensen, William L.

Publication type:

Article

Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 16

Helix motion in protein C12A-p8<sup> MTCP1</sup>: Comparison of molecular dynamics simulations and multifield NMR relaxation data.

Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests.

Theoretical study of sheets formed by β-peptides.

Pattern recognition and massively distributed computing.

p K<sub>a</sub>, MM, and QM studies of mechanisms of β-lactamases and penicillin-binding proteins: Acylation step.

Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation.

Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem.

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.

Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility.

Dynamic Charge Equilibration-Morse stretch force field: Application to energetics of pure silica zeolites.

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations.

Foreword.

Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeH<sub> n</sub>/GeH.

PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.