Found: 15
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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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- Article
New development on energetic approach to the packing in proteins.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 410, doi. 10.1002/jcc.540120315
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- Article
Hydration of small anions: Calculations by the AM1 semiempirical method.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 350, doi. 10.1002/jcc.540120308
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- Article
A simple method for calculating atomic charges in charged molecular systems of biochemical interest.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 369, doi. 10.1002/jcc.540120310
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- Article
Comparison of compuational methods for simulating nuclear Overhauser effects in NMR spectroscopy.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 292, doi. 10.1002/jcc.540120303
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- Article
Algorithms for calculating excluded volume and its derivatives as a function of molecular conformation and their use in energy minimization.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 402, doi. 10.1002/jcc.540120314
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- Article
Applications of simulated annealing to the conformational analysis of flexible molecules.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 342, doi. 10.1002/jcc.540120307
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- Article
OPKINE, a multipurpose program for kinetics.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 283, doi. 10.1002/jcc.540120302
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- Article
A metropolis Monte Carlo method for computing microcanonical statistical rate constants.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 391, doi. 10.1002/jcc.540120313
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- Article
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.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 320, doi. 10.1002/jcc.540120306
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- Article
Masthead.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. fmi, doi. 10.1002/jcc.540120301
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- Article
ORAL: All purpose molecular mechanics simulator and energy minimizer.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 310, doi. 10.1002/jcc.540120305
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- Article
Conformational dynamics of polypeptides and proteins in the dihedral angle space and in the cartesian coordinate space: Normal mode analysis of deca-alanine.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 359, doi. 10.1002/jcc.540120309
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- Article
Projection operator method for geometry optimization with constraints.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 376, doi. 10.1002/jcc.540120311
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- Article
On the ab initio geometry optimization of molecular solutes.
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- Journal of Computational Chemistry, 1991, v. 12, n. 3, p. 301, doi. 10.1002/jcc.540120304
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- Article