Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 16
Results: 14
Helix motion in protein C12A-p8<sup> MTCP1</sup>: 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
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- Article
Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1515, doi. 10.1002/jcc.10125
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- Article
Theoretical study of sheets formed by β-peptides.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1551, doi. 10.1002/jcc.10136
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- Article
Pattern recognition and massively distributed computing.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1544, doi. 10.1002/jcc.10107
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- Article
p K<sub>a</sub>, MM, and QM studies of mechanisms of β-lactamases and penicillin-binding proteins: Acylation step.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1559, doi. 10.1002/jcc.10129
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- Article
Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1532, doi. 10.1002/jcc.10099
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- Article
Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1587, doi. 10.1002/jcc.10157
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- Article
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1623, doi. 10.1002/jcc.10128
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- Publication type:
- Article
Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1656, doi. 10.1002/jcc.10168
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- Article
Dynamic Charge Equilibration-Morse stretch force field: Application to energetics of pure silica zeolites.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1507, doi. 10.1002/jcc.10130
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- Article
Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1497, doi. 10.1002/jcc.10127
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- Article
Foreword.
- Published in:
- 2002
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- Publication type:
- Other
Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeH<sub> n</sub>/GeH.
- Published in:
- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1642, doi. 10.1002/jcc.10397
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- Publication type:
- Article
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.
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- Journal of Computational Chemistry, 2002, v. 23, n. 16, p. 1601, doi. 10.1002/jcc.10162
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- Article