Showing results (2311-2320 of 5,940) with videos related to
Sort By:
Pageof 594
Journal of Computational Chemistry|February 3, 2007
Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large moleculesToru Inaba, Fumitoshi SatoJournal of Computational Chemistry|February 3, 2007
Effect of different treatments of long-range interactions and sampling conditions in molecular dynamic simulations of rhodopsin embedded in a dipalmitoyl phosphatidylcholine bilayerArnau Cordomí, Olle Edholm, Juan J PerezJournal of Computational Chemistry|February 3, 2007
Electron correlation: the many-body problem at the heart of chemistryDavid P Tew, Wim Klopper, Trygve HelgakerJournal of Computational Chemistry|February 6, 2007
Formation of 8-nitroguanine and 8-oxoguanine due to reactions of peroxynitrite with guanineN R Jena, P C MishraJournal of Computational Chemistry|February 7, 2007
A comparative study of molecular dynamics in Cartesian and in internal coordinates: dynamical instability in the latter caused by nonlinearity of the equations of motionSang-Ho Lee, Kim Palmo, Samuel KrimmJournal of Computational Chemistry|February 7, 2007
"Quasi flexible" automatic docking processing for studying stereoselective recognition mechanisms, part 2: Prediction of DeltaDeltaG of complexation and 1H-NMR NOE correlationS Alcaro, F Gasparrini, O Incani, et al.Journal of Computational Chemistry|December 23, 2006
Elucidating the mechanism for the reduction of nitrite by copper nitrite reductase--a contribution from quantum chemical studiesS A De Marothy, M R A Blomberg, P E M SiegbahnJournal of Computational Chemistry|December 23, 2006
Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuationsRoss C Walker, Ian P Mercer, Ian R Gould, et al.Journal of Computational Chemistry|December 23, 2006
SODOCK: swarm optimization for highly flexible protein-ligand dockingHung-Ming Chen, Bo-Fu Liu, Hui-Ling Huang, et al.Journal of Computational Chemistry|December 23, 2006
Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energiesM Rami Reddy, U C Singh, Mark D ErionPageof 594