On the ab initio geometry optimization of molecular solutes.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 301, doi. 10.1002/jcc.540120304
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- Publication type:
- Article
Works matching IS 01928651 AND DT 1991 AND VI 12 AND IP 3
Results: 15
1
2
Conformational dynamics of polypeptides and proteins in the dihedral angle space and in the cartesian coordinate space: Normal mode analysis of deca-alanine.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 359, doi. 10.1002/jcc.540120309
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- Publication type:
- Article
3
Construction of molecular mechanics energy functions by mathematical transformation of ab initio force fields and structures.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 385, doi. 10.1002/jcc.540120312
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- Publication type:
- Article
4
Projection operator method for geometry optimization with constraints.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 376, doi. 10.1002/jcc.540120311
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- Publication type:
- Article
5
A simple method for calculating atomic charges in charged molecular systems of biochemical interest.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 369, doi. 10.1002/jcc.540120310
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- Publication type:
- Article
6
Comparison of compuational methods for simulating nuclear Overhauser effects in NMR spectroscopy.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 292, doi. 10.1002/jcc.540120303
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- Publication type:
- Article
7
Algorithms for calculating excluded volume and its derivatives as a function of molecular conformation and their use in energy minimization.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 402, doi. 10.1002/jcc.540120314
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- Publication type:
- Article
8
Applications of simulated annealing to the conformational analysis of flexible molecules.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 342, doi. 10.1002/jcc.540120307
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- Publication type:
- Article
9
OPKINE, a multipurpose program for kinetics.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 283, doi. 10.1002/jcc.540120302
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- Publication type:
- Article
10
A metropolis Monte Carlo method for computing microcanonical statistical rate constants.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 391, doi. 10.1002/jcc.540120313
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- Publication type:
- Article
11
Optimization of parameters for semiempirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 320, doi. 10.1002/jcc.540120306
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- Publication type:
- Article
12
Masthead.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. fmi, doi. 10.1002/jcc.540120301
- Publication type:
- Article
13
New development on energetic approach to the packing in proteins.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 410, doi. 10.1002/jcc.540120315
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- Publication type:
- Article
14
ORAL: All purpose molecular mechanics simulator and energy minimizer.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 310, doi. 10.1002/jcc.540120305
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- Publication type:
- Article
15
Hydration of small anions: Calculations by the AM1 semiempirical method.
- Published in:
- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 350, doi. 10.1002/jcc.540120308
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- Publication type:
- Article