Molecular mechanics (MM4) calculations on carbonyl compounds. IIV.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1283
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 10
Results: 14
1
2
A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations (This article is a U.S. Government work and, as such, is in the public domain in the United States of America.).
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- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1250
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- Publication type:
- Article
3
Statistical thermodynamics of internal rotation in a hindering potential of mean force obtained from computer simulations.
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- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1172
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- Publication type:
- Article
4
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations.
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- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1263
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- Publication type:
- Article
5
The SAAP force field. A simple approach to a new all-atom protein force field by using single amino acid potential (SAAP) functions in various solvents *(The SAAP files for glycine and alanine are available from the corresponding author.).
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- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1192
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- Publication type:
- Article
6
Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides.
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- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1157
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- Publication type:
- Article
7
Assessment of the OLYP and O3LYP density functionals for first-row transition metals.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1184
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- Publication type:
- Article
8
Many-body effects on structure and dynamics of aqueous ionic solutions.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1232
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- Publication type:
- Article
9
Performance of hybrid methods for large-scale unconstrained optimization as applied to models of proteins.
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- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1222
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- Publication type:
- Article
10
A QMMM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems.
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- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1240
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- Publication type:
- Article
11
A computational study of the LiH dimer.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1201
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- Publication type:
- Article
12
EVEBAT: A fast strategy for the examination of the empty space in polymer matrices.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1208
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- Publication type:
- Article
13
An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1276
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- Publication type:
- Article
14
Stochastic proximity embedding.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1215
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- Publication type:
- Article