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Journal 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 KorchowiecJournal of Computational Chemistry|March 10, 2011
Extending fragment-based free energy calculations with library Monte Carlo simulation: annealing in interaction spaceSteven Lettieri, Artem B Mamonov, Daniel M ZuckermanJournal of Computational Chemistry|March 4, 2011
Can the transition from tunneling to hopping in molecular junctions be predicted by theoretical calculation?Hongmei Liu, Zhenzhen Zhao, Nan Wang, et al.Journal of Computational Chemistry|March 4, 2011
New ab initio potential energy surfaces for both the ground (X̃1A') and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiClSen Lin, Daiqian XieJournal of Computational Chemistry|March 4, 2011
Optimization of a molecular mechanics force field for type-II polyoxometalates focussing on electrostatic interactions: a case studyBlandine Courcot, Adam J BridgemanPageof 595