Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 11
Results: 11
New and fast statistical-thermodynamic method for computation of protein-ligand binding entropy substantially improves docking accuracy.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1089, doi. 10.1002/jcc.20246
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SCUD: Fast structure clustering of decoys using reference state to remove overall rotation.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1189, doi. 10.1002/jcc.20251
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A theoretical study on the structures and energetics of hypothetical TiM(NCN)<sub>3</sub> compounds of the 3d transition metals.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1180, doi. 10.1002/jcc.20253
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Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-β-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1131, doi. 10.1002/jcc.20245
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The ab initio limit quartic force field of BH<sub>3</sub>.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1106, doi. 10.1002/jcc.20238
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Solving the Poisson–Boltzmann equation with the specialized computer chip MD-GRAPE-2.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1148, doi. 10.1002/jcc.20250
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Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1096, doi. 10.1002/jcc.20248
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Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1113, doi. 10.1002/jcc.20244
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Towards protein folding with evolutionary techniques.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1169, doi. 10.1002/jcc.20254
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Structure and stability of β-pleated sheets.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1155, doi. 10.1002/jcc.20255
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Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. Part 3. Application to electrochemical systems comprising second-order chemical reactions.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1193, doi. 10.1002/jcc.20256
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