1/6/2024 0 Comments Macjournal review 2017![]() Journal of Chemical Information and Modeling 2021, 61 Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. Javier Luque, Jerônimo Lameira, Carlos A. Vinícius Bonatto, Anwar Shamim, Fernanda dos R.Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost. Tai-Sung Lee Hsu-Chun Tsai Abir Ganguly Timothy J.Free Energy Methods in Drug Discovery-Introduction. Zoe Cournia Christophe Chipot Benoît Roux Darrin M.Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks. Samways, Majda Misini Ignjatović, Jonathan W. Journal of Chemical Information and Modeling 2022, 62 Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules. Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emilia P. The Journal of Physical Chemistry A 2022, 126 Development of Classical Force Fields for Interfaces between Single Molecules and Au. The Journal of Physical Chemistry B 2022, 126 Atomistic Modeling of Hydrogen and Oxygen Solubility in Semicrystalline PA-6 and HDPE Materials. Evangelos Voyiatzis, Alexander Stroeks.Journal of Chemical Information and Modeling 2022, Article ASAP. In Silico Positional Analogue Scanning with Amber GPU-TI. This article is cited by 284 publications.
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