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Journal of Computational Chemistry|January 27, 2015
Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquidsCaleb Carlin, Mark S GordonJournal of Computational Chemistry|September 6, 2012
Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methodsYuan Liu, Jijun Zhao, Fengyu Li, et al.Journal of Computational Chemistry|October 11, 2012
MDTRA: a molecular dynamics trajectory analyzer with a graphical user interfaceAlexander V Popov, Yury N Vorobjev, Dmitry O ZharkovJournal of Computational Chemistry|October 11, 2012
A nonredundant structure dataset for benchmarking protein-RNA computational dockingSheng-You Huang, Xiaoqin ZouJournal of Computational Chemistry|September 29, 2012
Accurate integration over atomic regions bounded by zero-flux surfacesPavel M PolestshukJournal of Computational Chemistry|October 5, 2012
CovalentDock: automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraintsXuchang Ouyang, Shuo Zhou, Chinh Tran To Su, et al.Journal of Computational Chemistry|August 29, 2012
Consistent scheme for computing standard hydrogen electrode and redox potentialsToru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, et al.Journal of Computational Chemistry|August 21, 2012
Accelerating VASP electronic structure calculations using graphic processing unitsMohamed Hacene, Ani Anciaux-Sedrakian, Xavier Rozanska, et al.Journal of Computational Chemistry|August 23, 2012
Fast force field-based optimization of protein-ligand complexes with graphics processorLennart Heinzerling, Robert Klein, Matthias RareyJournal of Computational Chemistry|August 1, 2012
Efficient sampling of protein conformational space using fast loop building and batch minimization on highly parallel computersMichael D Tyka, Kenneth Jung, David BakerPageof 598