Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 19
Results: 12
Comparing three stochastic search algorithms for computational protein design: Monte Carlo, replica exchange Monte Carlo, and a multistart, steepest-descent heuristic.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1781, doi. 10.1002/jcc.24393
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Chemical potential and reaction electronic flux in symmetry controlled reactions.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1794, doi. 10.1002/jcc.24394
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Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1801, doi. 10.1002/jcc.24395
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Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR).
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1810, doi. 10.1002/jcc.24396
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Reformulating the entropic contribution in molecular docking scoring functions.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1819, doi. 10.1002/jcc.24397
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Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1828, doi. 10.1002/jcc.24398
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- Article
Issue Information.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1747, doi. 10.1002/jcc.24157
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- Article
Cover Image, Volume 37, Issue 19.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. i, doi. 10.1002/jcc.24432
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- Article
PyFREC: Software for Förster electronic coupling evaluation in molecular fragments.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1847, doi. 10.1002/jcc.24401
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- Article
Sodium chloride's effect on self-assembly of diphenylalanine bilayer.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1839, doi. 10.1002/jcc.24404
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Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1753, doi. 10.1002/jcc.24372
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Interactions of the 'piano-stool' [ruthenium(II)(η<sup>6</sup>-arene)(quinolone)Cl]<sup>+</sup> complexes with water; DFT computational study.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1766, doi. 10.1002/jcc.24373
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- Article