Showing results (4621-4630 of 5,978) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|January 14, 2012
Is inhibition process better described with MD(QM/MM) simulations? The case of urokinase type plasminogen activator inhibitorsFlorent Barbault, François MaurelJournal of Computational Chemistry|January 14, 2012
Electronic structure and thermochemical properties of silicon-doped lithium clusters Li(n)Si0/+, n = 1-8: new insights on their stabilityTruong Ba Tai, Minh Tho NguyenJournal of Computational Chemistry|March 14, 2012
Structural and static electric response properties of highly symmetric lithiated silicon cages: theoretical predictionsEmmanuel N Koukaras, Aristides D Zdetsis, Panaghiotis Karamanis, et al.Journal of Computational Chemistry|September 19, 2008
One-electron spin-orbit contribution by effective nuclear chargesSandro G Chiodo, Nino RussoJournal of Computational Chemistry|September 6, 2008
Simulation of DNA electrophoresis in systems of large number of solvent particles by coarse-grained hybrid molecular dynamics approachRong Wang, Jian-Sheng Wang, Gui-Rong Liu, et al.Journal of Computational Chemistry|September 10, 2008
Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force fieldZanxia Cao, Zhixiong Lin, Jun Wang, et al.Journal of Computational Chemistry|September 12, 2008
Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force fieldAmanda M Salisburg, Ashley L Deline, Katrina W Lexa, et al.Journal of Computational Chemistry|September 12, 2008
A group center overlap based approach for "3D QSAR" studies on TIBO derivativesNitin S Sapre, Swagata Gupta, Nilanjana Pancholi, et al.Journal of Computational Chemistry|September 12, 2008
A multipole-based water potential with implicit polarization for biomolecular simulationsT R Walsh, T LiangJournal of Computational Chemistry|September 12, 2008
Efficient free energy calculations on small molecule host-guest systems - a combined linear interaction energy/one-step perturbation approachChris OostenbrinkPageof 598