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Journal of Computational Chemistry|February 27, 2009
Computational analysis of the cathepsin B inhibitors activities through LR-MMPBSA binding affinity calculation based on docked complexZhigang Zhou, Yanli Wang, Stephen H BryantJournal of Computational Chemistry|May 5, 2009
Dynamic folding pathway models of the villin headpiece subdomain (HP-36) structureIn-Ho Lee, Seung-Yeon Kim, Jooyoung LeeJournal of Computational Chemistry|May 8, 2009
Prediction of membrane spanning segments and topology in beta-barrel membrane proteins at better accuracyYu-Yen Ou, Shu-An Chen, M Michael GromihaJournal of Computational Chemistry|May 8, 2009
Quantum control implemented as combinatorial optimizationTraci Strohecker, Herschel RabitzJournal of Computational Chemistry|May 8, 2009
Unified QSAR & network-based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networksFrancisco J Prado-Prado, Florencio M Ubeira, Fernanda Borges, et al.Journal of Computational Chemistry|May 8, 2009
Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamicsMikolai Fajer, Robert V Swift, J Andrew McCammonJournal of Computational Chemistry|May 8, 2009
Application of the topological analysis of the electronic localization function to archetypical [Pb(II)Ln]p complexes: the bonding of Pb2+ revisitedMarie-Céline van Severen, Christophe Gourlaouen, Olivier PariselJournal of Computational Chemistry|May 9, 2009
Ab initio and DFT studies of the thermal rearrangement of trimethylsilyl(methyl)silylene: remarkable rearrangements of silicon intermediatesBong Hyun Boo, Suk Im, Sungyul LeeJournal of Computational Chemistry|May 23, 2009
Artificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase HEdina Rosta, H Lee Woodcock, Bernard R Brooks, et al.Journal of Computational Chemistry|May 23, 2009
On-the-path random walk sampling for efficient optimization of minimum free-energy pathMengen Chen, Wei YangPageof 598