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Journal of Computational Chemistry|September 15, 2010
SDOVS: a solvent dipole ordering-based method for virtual screeningKatsumi Murata, Naoya Nagata, Isao Nakanishi, et al.Journal of Computational Chemistry|September 15, 2010
On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: detailed study on iron-glycine hexacoordinated complexesMarcos Mandado, M Natália D S CordeiroJournal of Computational Chemistry|September 15, 2010
N-Ace: using solvent accessibility and physicochemical properties to identify protein N-acetylation sitesTzong-Yi Lee, Justin Bo-Kai Hsu, Feng-Mao Lin, et al.Journal of Computational Chemistry|April 2, 2011
Enantioselective organocatalytic Diels-Alder reactions: a density functional theory and kinetic isotope effects studyNasr Y M Omar, Noorsaadah A Rahman, Sharifuddin M D ZainJournal of Computational Chemistry|April 7, 2011
Performance enhancements for GROMACS nonbonded interactions on BlueGeneMark J AbrahamJournal of Computational Chemistry|April 7, 2011
Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5Mark J Abraham, Jill E GreadyJournal of Computational Chemistry|April 7, 2011
Role of bridging water molecules in GSK3β-inhibitor complexes: insights from QM/MM, MD, and molecular docking studiesShao-Yong Lu, Yong-Jun Jiang, Jing Lv, et al.Journal of Computational Chemistry|April 7, 2011
Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systemsYin-Feng Wang, Wei Chen, Guang-Tao Yu, et al.Journal of Computational Chemistry|March 5, 2011
Protein side chain modeling with orientation-dependent atomic force fields derived by series expansionsShide Liang, Yaoqi Zhou, Nick Grishin, et al.Journal of Computational Chemistry|March 10, 2011
Energy partitioning scheme based on self-consistent method for subsystems: populational space approachPiotr De Silva, Jacek KorchowiecPageof 598