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Journal of Computer-Aided Molecular Design|December 28, 2019
Sampling and refinement protocols for template-based macrocycle docking: 2018 D3R Grand Challenge 4Sergei Kotelnikov, Andrey Alekseenko, Cong Liu, et al.Journal of Computer-Aided Molecular Design|January 1, 1988
Molecular modeling of protein structure and function: a bioinformatic approachM N LiebmanJournal of Computer-Aided Molecular Design|October 20, 2020
Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, et al.Journal of Computer-Aided Molecular Design|August 28, 2020
Benchmarking the performance of MM/PBSA in virtual screening enrichment using the GPCR-Bench datasetMei Qian Yau, Abigail L Emtage, Jason S E LooJournal of Computer-Aided Molecular Design|April 1, 1988
Molecular modeling and dynamics of neuropeptide YA D MacKerellJournal of Computer-Aided Molecular Design|September 2, 2020
Prediction of ligand binding mode among multiple cross-docking poses by molecular dynamics simulationsKai Liu, Hironori KokuboJournal of Computer-Aided Molecular Design|June 9, 2021
Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedinAlberto Mills, Federico GagoJournal of Computer-Aided Molecular Design|June 10, 2021
Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational studyMariangela Agamennone, Loriano Storchi, Alessandro Marrone, et al.Journal of Computer-Aided Molecular Design|November 2, 2021
High-throughput virtual screening and preclinical analysis identifies CB-1, a novel potent dual B-Raf/c-Raf inhibitor, effective against wild and mutant variants of B-Raf expression in colorectal carcinomaMesfer Al Shahrani, Mohammad Abohassan, Mohammad Y Alshahrani, et al.Journal of Computer-Aided Molecular Design|July 25, 2022
Crystal polymorphism and spectroscopical properties of sulfonamides in solid state by means of First Principles calculationsC Ignacio Sainz-Díaz, Alexander Pérez de la Luz, Carolina Barrientos-Salcedo, et al.Pageof 265