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Journal of Computer-Aided Molecular Design|April 8, 2004
Sampling and convergence in free energy calculations of protein-ligand interactions: the binding of triphenoxypyridine derivatives to factor Xa and trypsinAlessandra Villa, Ronen Zangi, Gilles Pieffet, et al.Journal of Computer-Aided Molecular Design|May 6, 2004
A molecular modeling study of inhibitors of nuclear factor kappa-B (p50)--DNA bindingVineet Pande, Rakesh K Sharma, Jun-Ichiro Inoue, et al.Journal of Computer-Aided Molecular Design|May 6, 2004
Molecular dynamics simulation of matrix metalloproteinase 2: fluctuations and time evolution of recognition pocketsMattia Falconi, Gioia Altobelli, Maria Cristina Iovino, et al.Journal of Computer-Aided Molecular Design|October 1, 1992
'ValleyScan': a new two-bond drive technique for the calculation of potential energy surfaces with less computational effortG Bringmann, S Güssregen, H BusseJournal of Computer-Aided Molecular Design|October 11, 1992
QSAR of conformationally flexible molecules: comparative molecular field analysis of protein-tyrosine kinase inhibitorsM C Nicklaus, G W Milne, T R BurkeJournal of Computer-Aided Molecular Design|September 17, 2004
Ligand intramolecular motions in ligand-protein interaction: ALPHA, a novel dynamic descriptor and a QSAR study with extended steroid benchmark datasetKari Tuppurainen, Marja Viisas, Mikael Peräkylä, et al.Journal of Computer-Aided Molecular Design|September 17, 2004
Validation of an empirical RNA-ligand scoring function for fast flexible docking using RibodockS David Morley, Mohammad AfsharJournal of Computer-Aided Molecular Design|September 17, 2004
A promising enantioselective Diels-Alder dienophile by computer-assisted rational design: 2,5-diphenyl-1-vinyl-borolaneSilvina C Pellegrinet, María A Silva, Jonathan M GoodmanJournal of Computer-Aided Molecular Design|August 4, 2004
Gaussian mapping of chemical fragments in ligand binding sitesKun Wang, Marta Murcia, Pere Constans, et al.Journal of Computer-Aided Molecular Design|August 4, 2004
Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivativesP J Smith, P L A PopelierPageof 265