Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 14
Results: 22
Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs).
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2958, doi. 10.1002/jcc.21871
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The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3005, doi. 10.1002/jcc.21882
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Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3092, doi. 10.1002/jcc.21893
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Glycan reader: Automated sugar identification and simulation preparation for carbohydrates and glycoproteins.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3135, doi. 10.1002/jcc.21886
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Predicting the UV spectrum of polyoxometalates by TD-DFT.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2983, doi. 10.1002/jcc.21879
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Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2996, doi. 10.1002/jcc.21881
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Proton-coupled electron transfer of the phenoxyl/phenol couple: Effect of Hartree-Fock exchange on transition structures.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3081, doi. 10.1002/jcc.21892
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Exact and efficient calculation of lagrange multipliers in biological polymers with constrained bond lengths and bond angles: Proteins and nucleic acids as example cases.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3039, doi. 10.1002/jcc.21885
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Application of the thin-shell formulation to the numerical modeling of Stern layer in biomolecular electrostatics.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3105, doi. 10.1002/jcc.21896
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Density functional study of neutral and anionic AlO <sub>n</sub> and ScO <sub>n</sub> with high oxygen content.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2974, doi. 10.1002/jcc.21878
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Theoretical study on the molecular structures of X-, α-, and β-types of lithium phthalocyanine dimer.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3062, doi. 10.1002/jcc.21889
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Molecular basis of calcium binding by polyguluronate chains. Revising the egg-box model.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2988, doi. 10.1002/jcc.21880
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Impact of different potentials on the structures and energies of clusters.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3075, doi. 10.1002/jcc.21891
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Geometric measures of large biomolecules: Surface, volume, and pockets.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3023, doi. 10.1002/jcc.21884
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Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3129, doi. 10.1002/jcc.21877
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Reconsideration on hydrogen bond strengthening or cleavage of photoexcited coumarin 102 in aqueous solvent: A DFT/TDDFT study.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3058, doi. 10.1002/jcc.21888
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First-principles prediction on electronic and magnetic properties of hydrogenated AlN nanosheets.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3122, doi. 10.1002/jcc.21902
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Elucidation of the methyl transfer mechanism catalyzed by chalcone O-methyltransferase: A density functional study.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3068, doi. 10.1002/jcc.21890
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Comparison between self-guided langevin dynamics and molecular dynamics simulations for structure refinement of protein loop conformations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3014, doi. 10.1002/jcc.21883
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Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2949, doi. 10.1002/jcc.21865
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Specific interactions and binding free energies between thermolysin and dipeptides: Molecular simulations combined with Ab initio molecular orbital and classical vibrational analysis.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3047, doi. 10.1002/jcc.21887
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Bond indices in solids: Extended analytical model.
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- Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3114, doi. 10.1002/jcc.21898
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