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Journal of Chemical Theory and Computation|December 10, 2016
Accurate Modeling of Scaffold Hopping Transformations in Drug DiscoveryLingle Wang, Yuqing Deng, Yujie Wu, et al.Journal of Chemical Theory and Computation|November 21, 2015
Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 InhibitorsLingle Wang, Yuqing Deng, Jennifer L Knight, et al.Journal of Chemical Information and Modeling|August 20, 2019
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding KineticsHaoyu S Yu, Cen Gao, Dmitry Lupyan, et al.Journal of Chemical Information and Modeling|January 30, 2025
Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting LigandsAra M Abramyan, Anna Bochicchio, Chuanjie Wu, et al.Cell|February 2, 2024
Enabling structure-based drug discovery utilizing predicted modelsEdward B Miller, Howook Hwang, Mee Shelley, et al.Journal of Medicinal Chemistry|March 14, 2017
Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L InhibitorsBernd Kuhn, Michal Tichý, Lingle Wang, et al.Journal of Chemical Information and Modeling|February 20, 2025
Predicting Resistance to Small Molecule Kinase InhibitorsAnu Nagarajan, Katherine Amberg-Johnson, Evan Paull, et al.Journal of Chemical Information and Modeling|May 11, 2023
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy CalculationsWei Chen, Di Cui, Steven V Jerome, et al.Nature Communications|March 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind studyDong Zhou, Imanuel Bier, Biswajit Santra, et al.Journal of Chemical Theory and Computation|February 16, 2019
OPLS3e: Extending Force Field Coverage for Drug-Like Small MoleculesKatarina Roos, Chuanjie Wu, Wolfgang Damm, et al.Pageof 6