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Journal of Computer-Aided Molecular Design|April 1, 1987
Conformation-activity relationships of opiate analgesicsJ Martin, P AndrewsJournal of Computer-Aided Molecular Design|September 8, 2017
Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and dockingMartin A Olsson, Alfonso T García-Sosa, Ulf RydeJournal of Computer-Aided Molecular Design|September 10, 2017
Computational design of bio-inspired carnosine-based HOBr antioxidantsFarzaneh Sarrami, Li-Juan Yu, Amir KartonJournal of Computer-Aided Molecular Design|September 16, 2017
Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016Xavier Fradera, Andreas Verras, Yuan Hu, et al.Journal of Computer-Aided Molecular Design|September 16, 2017
Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2Maria Kadukova, Sergei GrudininJournal of Computer-Aided Molecular Design|September 18, 2017
Optimal affinity ranking for automated virtual screening validated in prospective D3R grand challengesBentley M Wingert, Rick Oerlemans, Carlos J CamachoJournal of Computer-Aided Molecular Design|September 14, 2017
Relative binding affinity prediction of farnesoid X receptor in the D3R Grand Challenge 2 using FEPChristina Schindler, Friedrich Rippmann, Daniel KuhnJournal of Computer-Aided Molecular Design|September 14, 2017
Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin BPedro A Sánchez-Murcia, Álvaro Cortés-Cabrera, Federico GagoJournal of Computer-Aided Molecular Design|July 17, 2017
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoRYvonne Westermaier, Sergio Ruiz-Carmona, Isabelle Theret, et al.Journal of Computer-Aided Molecular Design|November 24, 2020
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and softwareYuriy Khalak, Gary Tresadern, Bert L de Groot, et al.Pageof 265