Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 15
Results: 12
Effect of the axial cysteine ligand on the electronic structure and reactivity of high-valent iron(IV) oxo-porphyrins (Compound I): A theoretical study.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1600, doi. 10.1002/jcc.20302
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Force field validation for nucleic acid simulations: Comparing energies and dynamics of a DNA dodecamer.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1617, doi. 10.1002/jcc.20300
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- Article
Lattice models of peptide aggregation: Evaluation of conformational search algorithms.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1638, doi. 10.1002/jcc.20306
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Systematic sparse matrix error control for linear scaling electronic structure calculations.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1628, doi. 10.1002/jcc.20315
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- Article
A new set of molecular mechanics parameters for hydroxyproline and its use in molecular dynamics simulations of collagen-like peptides.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1612, doi. 10.1002/jcc.20301
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Application of torsion angle molecular dynamics for efficient sampling of protein conformations.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1565, doi. 10.1002/jcc.20293
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Theoretical studies on nonlinear optical properties of formaldehyde oligomers by ab initio and density functional theory methods.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1543, doi. 10.1002/jcc.20294
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Calculation of rotational partition functions by an efficient Monte Carlo importance sampling technique.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1579, doi. 10.1002/jcc.20298
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A density functional study of propylene glycol conversion to propanal and propanone of various acid-catalyzed reaction models: A water-addition effect.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1592, doi. 10.1002/jcc.20295
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Framework-based design of a new all-purpose molecular simulation application: The Adun simulator.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1647, doi. 10.1002/jcc.20312
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Comment on “Using quaternions to calculate RMSD” [J. Comp. Chem. 25, 1849 (2004)].
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1660, doi. 10.1002/jcc.20296
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Rotational superposition and least squares: The SVD and quaternions approaches yield identical results. Reply to the preceding comment by G. Kneller.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1663, doi. 10.1002/jcc.20316
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- Article