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Journal of Computer-Aided Molecular Design|October 27, 2010
Selenoglycosides in silico: ab initio-derived reparameterization of MM4, conformational analysis using histo-blood group ABH antigens and lectin docking as indication for potential of bioactivityFrancesco Strino, Jenn-Huei Lii, Chaitanya A K Koppisetty, et al.Journal of Computer-Aided Molecular Design|October 27, 2010
Small molecule correctors of F508del-CFTR discovered by structure-based virtual screeningOri Kalid, Martin Mense, Sharon Fischman, et al.Journal of Computer-Aided Molecular Design|October 19, 2010
Making priors a priorityMatthew Segall, Andrew ChadwickJournal of Computer-Aided Molecular Design|October 1, 2010
pK(a) based protonation states and microspecies for protein-ligand dockingTim ten Brink, Thomas E ExnerJournal of Computer-Aided Molecular Design|August 31, 2010
Influence of metal cofactors and water on the catalytic mechanism of creatininase-creatinine in aqueous solution from molecular dynamics simulation and quantum studyVannajan Sanghiran Lee, Kanchanok Kodchakorn, Jitrayut Jitonnom, et al.Journal of Computer-Aided Molecular Design|December 1, 1990
Comparison of the X-ray structure of baboon alpha-lactalbumin and the tertiary predicted computer models of human alpha-lactalbuminB Robson, E PlattJournal of Computer-Aided Molecular Design|July 28, 2010
Fragment-guided approach to incorporating structural information into a CoMFA study: BACE-1 as an exampleLívia Barros Salum, Napoleão Fonseca ValadaresJournal of Computer-Aided Molecular Design|February 15, 2011
Local neighborhood behavior in a combinatorial library contextDragos Horvath, Christian Koch, Gisbert Schneider, et al.Journal of Computer-Aided Molecular Design|February 1, 1991
The inclusion of electrostatic hydration energies in molecular mechanics calculationsM K Gilson, B HonigJournal of Computer-Aided Molecular Design|February 1, 1991
On the use of isovalued surfaces to determine molecule shape and reaction pathwaysG D PurvisPageof 263