Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 10
Results: 27
Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: A computational study.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2170, doi. 10.1002/jcc.21800
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Ensemble QSAR: A QSAR method based on conformational ensembles and metric descriptors.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2204, doi. 10.1002/jcc.21804
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Acceleration of the GAMESS-UK electronic structure package on graphical processing units.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2313, doi. 10.1002/jcc.21815
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Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2254, doi. 10.1002/jcc.21808
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Computational study of energetic nitrogen-rich derivatives of 1,1′- and 5,5′-bridged ditetrazoles.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2298, doi. 10.1002/jcc.21819
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Methylation of zebularine investigated using density functional theory calculations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2077, doi. 10.1002/jcc.21785
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Empirical prediction of protein p K<sub>a</sub>values with residue mutation.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2140, doi. 10.1002/jcc.21796
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PyADF - A scripting framework for multiscale quantum chemistry.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2328, doi. 10.1002/jcc.21810
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Toward robust computational electrochemical predicting the environmental fate of organic pollutants.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2195, doi. 10.1002/jcc.21803
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Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2273, doi. 10.1002/jcc.21814
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Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2097, doi. 10.1002/jcc.21791
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Efficiency of tabu-search-based conformational search algorithms.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2245, doi. 10.1002/jcc.21807
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Conformational state-specific free energy differences by one-step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2290, doi. 10.1002/jcc.21818
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Electron localization and delocalization indices for solids.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2064, doi. 10.1002/jcc.21784
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Dipole preserving and polarization consistent charges.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2127, doi. 10.1002/jcc.21795
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How to find an optimum cluster size through topological site properties: MoS <sub>x</sub>model clusters.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2186, doi. 10.1002/jcc.21802
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Calculation of free energy landscapes: A histogram reweighted metadynamics approach.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2084, doi. 10.1002/jcc.21790
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Automated RNA tertiary structure prediction from secondary structure and low-resolution restraints.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2232, doi. 10.1002/jcc.21806
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Parameterization of Org27569: An allosteric modulator of the cannabinoid CB<sub>1</sub> G protein-coupled receptor.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2119, doi. 10.1002/jcc.21794
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MDAnalysis: A toolkit for the analysis of molecular dynamics simulations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2319, doi. 10.1002/jcc.21787
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Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2160, doi. 10.1002/jcc.21798
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Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2177, doi. 10.1002/jcc.21801
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Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2219, doi. 10.1002/jcc.21805
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π-π interaction of quinacridone derivatives.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2055, doi. 10.1002/jcc.21782
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Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O<sub>2</sub>.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2104, doi. 10.1002/jcc.21793
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Acceleration of a QM/MM-QMC simulation using GPU.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2264, doi. 10.1002/jcc.21809
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Fast docking using the CHARMM force field with EADock DSS.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2149, doi. 10.1002/jcc.21797
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