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Journal of Computational Chemistry|May 5, 2011
Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2Juan M Ramírez-Anguita, Àngels González-Lafont, José M LluchJournal of Computational Chemistry|May 5, 2011
Implementation and evaluation of a docking-rescoring method using molecular footprint comparisonsTrent E Balius, Sudipto Mukherjee, Robert C RizzoJournal of Computational Chemistry|May 5, 2011
Acceleration of the GAMESS-UK electronic structure package on graphical processing unitsKarl A Wilkinson, Paul Sherwood, Martyn F Guest, et al.Journal of Computational Chemistry|May 5, 2011
Conformational state-specific free energy differences by one-step perturbation: protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fieldsZhixiong Lin, Wilfred F Van Gunsteren, Haiyan LiuJournal of Computational Chemistry|May 19, 2011
The MP2-F12 method in the Turbomole program packageRafał A Bachorz, Florian A Bischoff, Andreas Glöss, et al.Journal of Computational Chemistry|April 28, 2011
Empirical prediction of protein pKa values with residue mutationSteven K Burger, Paul W AyersJournal of Computational Chemistry|April 13, 2011
Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: a computational studyManoj K Kesharwani, Bishwajit GangulyJournal of Computational Chemistry|May 28, 2011
SDOCK: a global protein-protein docking program using stepwise force-field potentialsChangsheng Zhang, Luhua LaiJournal of Computational Chemistry|October 15, 2011
Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycleKiumars Shahrokh, Anita Orendt, Garold S Yost, et al.Journal of Computational Chemistry|November 3, 2011
An effective method for accurate prediction of the first hyperpolarizability of alkalidesJia-Nan Wang, Hong-Liang Xu, Shi-Ling Sun, et al.Pageof 598