Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 7
Results: 11
(Ala)<sub>4</sub>-X-(Ala)<sub>4</sub> as a model system for the optimization of the χ<sub>1</sub> and χ<sub>2</sub> amino acid side-chain dihedral empirical force field parameters.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 593, doi. 10.1002/jcc.23178
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- Article
Inside Cover, Volume 34, Issue 7.
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. iii, doi. 10.1002/jcc.23261
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- Article
Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale born-oppenheimer direct dynamics.
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 533, doi. 10.1002/jcc.23162
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- Article
PaDEL-DDPredictor: Open-source software for PD-PK-T prediction.
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 604, doi. 10.1002/jcc.23173
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- Article
Cover Image, Volume 34, Issue 7.
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. i, doi. 10.1002/jcc.23260
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- Article
Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 558, doi. 10.1002/jcc.23165
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- Article
Calculating standard reduction potentials of [4Fe-4S] proteins.
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 576, doi. 10.1002/jcc.23169
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- Article
An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 566, doi. 10.1002/jcc.23168
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- Article
Water PMF for predicting the properties of water molecules in protein binding site.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 583, doi. 10.1002/jcc.23170
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- Article
Solvent-driven symmetry of self-assembled nanocrystal superlattices-A computational study.
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- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 523, doi. 10.1002/jcc.23152
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- Article
Rate coefficients of the CF<sub>3</sub>CHFCF<sub>3</sub> + H → CF<sub>3</sub>CFCF<sub>3</sub> + H<sub>2</sub> reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.
- Published in:
- Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 545, doi. 10.1002/jcc.23163
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- Article