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Journal of Computational Chemistry|June 14, 2016
Cluster analysis of molecular simulation trajectories for systems where both conformation and orientation of the sampled states are importantTigran M Abramyan, James A Snyder, Aby A Thyparambil, et al.Journal of Computational Chemistry|March 2, 2016
Flexibility-rigidity index for protein-nucleic acid flexibility and fluctuation analysisKristopher Opron, Kelin Xia, Zach Burton, et al.Journal of Computational Chemistry|February 27, 2016
Inherent structure versus geometric metric for state space discretizationHanzhong Liu, Minghai Li, Jue Fan, et al.Journal of Computational Chemistry|December 18, 2014
Search for the global minimum structures of AlB3H(2n) (n = 0 - 6) clustersİskender Muz, Osman Canko, Murat Atiş, et al.Journal of Computational Chemistry|December 18, 2014
New insights into the meaning and usefulness of principal component analysis of concatenated trajectoriesGustavo Pierdominici-Sottile, Juliana PalmaJournal of Computational Chemistry|August 5, 2015
New QM/MM implementation of the DFTB3 method in the gromacs packageTomáš Kubař, Kai Welke, Gerrit GroenhofJournal of Computational Chemistry|August 5, 2015
Best bang for your buck: GPU nodes for GROMACS biomolecular simulationsCarsten Kutzner, Szilárd Páll, Martin Fechner, et al.Journal of Computational Chemistry|December 20, 2014
Persistent homology for the quantitative prediction of fullerene stabilityKelin Xia, Xin Feng, Yiying Tong, et al.Journal of Computational Chemistry|November 26, 2013
Small molecule-mediated control of hydroxyapatite growth: free energy calculations benchmarked to density functional theoryZhijun Xu, Yang Yang, Ziqiu Wang, et al.Journal of Computational Chemistry|August 1, 2015
A topological assessment of the electronic structure of mesoionic compoundsItalo Curvelo Anjos, Gerd Bruno RochaPageof 598