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Journal of Computer-Aided Molecular Design|February 16, 2020
Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approachEdgar López-López, Obdulia Rabal, Julen Oyarzabal, et al.Journal of Computer-Aided Molecular Design|January 16, 2020
LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge moleculesDavy Guan, Raymond Lui, Slade MatthewsJournal of Computer-Aided Molecular Design|July 1, 1988
Perspectives in QSAR: computer chemistry and pattern recognitionR M Hyde, D J LivingstoneJournal of Computer-Aided Molecular Design|February 11, 2019
AZT acts as an anti-influenza nucleotide triphosphate targeting the catalytic site of A/PR/8/34/H1N1 RNA dependent RNA polymeraseNataraj Sekhar PagadalaJournal of Computer-Aided Molecular Design|February 14, 2019
Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparisonEva Nittinger, Paul Gibbons, Charles Eigenbrot, et al.Journal of Computer-Aided Molecular Design|December 4, 2018
Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?Pnina Dauber-Osguthorpe, A T HaglerJournal of Computer-Aided Molecular Design|December 4, 2018
Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energeticsA T HaglerJournal of Computer-Aided Molecular Design|November 28, 2018
Structural explanation for the tunable substrate specificity of an E. coli nucleoside hydrolase: insights from molecular dynamics simulationsStefan A P Lenz, Stacey D WetmoreJournal of Computer-Aided Molecular Design|January 23, 2020
The role of human in the loop: lessons from D3R challenge 4Oleg V Stroganov, Fedor N Novikov, Michael G Medvedev, et al.Journal of Computer-Aided Molecular Design|January 25, 2020
D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energiesConor D Parks, Zied Gaieb, Michael Chiu, et al.Pageof 265