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Journal of Computational Chemistry|August 14, 2014
Illuminating the origins of spectral properties of green fluorescent proteins via proteochemometric and molecular modelingChanin Nantasenamat, Saw Simeon, Wiwat Owasirikul, et al.Journal of Computational Chemistry|January 22, 2013
Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compoundsLiudmyla K Sviatenko, Leonid Gorb, Frances C Hill, et al.Journal of Computational Chemistry|May 18, 2013
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessmentNeil Qiang Su, Igor Ying Zhang, Xin XuJournal of Computational Chemistry|May 9, 2013
Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regressionBrajesh K Rai, Gregory A BakkenJournal of Computational Chemistry|May 14, 2013
Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure predictionChristiane Regina Soares Brasil, Alexandre Claudio Botazzo Delbem, Fernando Luís Barroso da SilvaJournal of Computational Chemistry|April 5, 2013
JACOB: an enterprise framework for computational chemistryMark P Waller, Thomas Dresselhaus, Jack YangJournal of Computational Chemistry|April 5, 2013
Computational design of S-nitrosothiol "click" reactionsMarat R Talipov, Dmitry G Khomyakov, Ming Xian, et al.Journal of Computational Chemistry|April 6, 2013
Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compoundsMarco De La Pierre, Cédric Carteret, Roberto Orlando, et al.Journal of Computational Chemistry|April 24, 2013
Parameters for molecular dynamics simulations of iron-sulfur proteinsAlexandra T P Carvalho, Ana F S Teixeira, Maria J RamosJournal of Computational Chemistry|April 24, 2013
An efficient fluctuating charge model for transition metal complexesPeter Comba, Bodo Martin, Avik SanyalPageof 598