Application of structure-based focusing to the estrogen receptor.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 993, doi. 10.1002/jcc.1060
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 10
Results: 12
1
2
Validation of nitroxyl spin-label force-field parameters through molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1113, doi. 10.1002/jcc.1071
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- Publication type:
- Article
3
Adsorption integral equation via complex approximation with constraints: kernel of general form.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1058, doi. 10.1002/jcc.1066
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- Publication type:
- Article
4
Intramolecular chelation of Zn<sup>2+</sup> by α- and β-mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. Assessment of the role of multipole transferability.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1038, doi. 10.1002/jcc.1064
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- Publication type:
- Article
5
Analysis of the transferability of atomic multipoles for amino acids in modeling macromolecular charge distribution from fragments.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1082, doi. 10.1002/jcc.1068
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- Publication type:
- Article
6
Conformational analysis of thiopeptides: (ϕ,ψ) maps of thio-substituted dipeptides.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1026, doi. 10.1002/jcc.1063
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- Publication type:
- Article
7
A theoretical study of solvent effect and reaction mechanism of electron transfer reaction between indole side chain and phenol side chain of peptide involving tryptophan and tyrosine.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1067, doi. 10.1002/jcc.1067
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- Publication type:
- Article
8
Conformational analysis of thiopeptides: derivation of sp<sup>2</sup> sulfur parameters for the CFF91 force field.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1010, doi. 10.1002/jcc.1062
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- Publication type:
- Article
9
Application of the multiensemble sampling to the hydration free energy.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1004, doi. 10.1002/jcc.1061
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- Publication type:
- Article
10
IMiCMO: a new integrated ab initio multicenter molecular orbitals method for molecular dynamics calculations in solvent cluster systems.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1107, doi. 10.1002/jcc.1070
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- Publication type:
- Article
11
Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1048, doi. 10.1002/jcc.1065
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- Publication type:
- Article
12
Repeated-annealing sampling combined with multicanonical algorithm for conformational sampling of bio-molecules.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 10, p. 1098, doi. 10.1002/jcc.1069
- By:
- Publication type:
- Article