Found: 20
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A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 893, doi. 10.1002/jcc.21671
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- Article
A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): Application to highly solvent-dependent reactions.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 778, doi. 10.1002/jcc.21653
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- Article
Using correlated parameters for improved ranking of protein-protein docking decoys.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 787, doi. 10.1002/jcc.21657
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- Article
Electrostatic solvation free energy of amino acid side chain analogs: Implications for the validity of electrostatic linear response in water.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 878, doi. 10.1002/jcc.21668
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- Article
Looking for high energy density compounds applicable for propellant among the derivatives of dpo with n.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 943, doi. 10.1002/jcc.21679
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- Article
Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 886, doi. 10.1002/jcc.21670
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- Article
A novel predictive model for formation enthalpies of Si and Ge hydrides with propane- and butane-like structures.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 835, doi. 10.1002/jcc.21662
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- Article
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 866, doi. 10.1002/jcc.21666
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- Article
Computerized evaluation of mean residence times in multicompartmental linear system and pharmacokinetics.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 915, doi. 10.1002/jcc.21677
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Multipole electrostatics in hydration free energy calculations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 967, doi. 10.1002/jcc.21681
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- Article
Electronic and vibrational linear and nonlinear polarizabilities of Li@C.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 908, doi. 10.1002/jcc.21674
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- Article
The opsin shift and mechanism of spectral tuning in rhodopsin.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 854, doi. 10.1002/jcc.21663
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- Article
A theoretical survey on the structures, energetics, and isomerization pathways of the B.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 771, doi. 10.1002/jcc.21652
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- Article
A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 932, doi. 10.1002/jcc.21678
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- Article
Rapid evaluation of the binding energies in hydrogen-bonded amide-thymine and amide-uracil dimers in gas phase.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 953, doi. 10.1002/jcc.21680
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- Article
Efficient quantification of the importance of contacts for the dynamical stability of proteins.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 810, doi. 10.1002/jcc.21659
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- Article
The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 822, doi. 10.1002/jcc.21661
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- Article
Intermolecular potential energy surface for CS.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 797, doi. 10.1002/jcc.21658
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Automatic analysis of computed catalytic cycles.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 978, doi. 10.1002/jcc.21669
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- Article
Improving the Wang-Landau algorithm for polymers and proteins.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 816, doi. 10.1002/jcc.21660
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- Article