Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors

Autor: Shunzhou Wan, Agastya Bhati, David Wright, Ian Wall, Alan Graves, Darren Green, Peter Coveney

Optimization of binding affinities for ligands to their target protein is a primary objective in rational drug discovery. Herein we report on a collaborative study that evaluates various compounds designed to bind to the SET and MYND domain-containin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8217947a1b7e67b5d8c81e4cabe710a4
https://doi.org/10.26434/chemrxiv-2022-hrxqs-v2

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility

Autor: Alexander Wade, Agastya Bhati, Shunzhou Wan, Peter Coveney

The binding free energy between a ligand and its target protein is an essential quantity to know at all stages of the drug discovery pipeline. Assessing this value computationally can offer insight into where efforts should be focused in the pursuit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e6a56ca8f137d9b79c84cc99ada48517
https://doi.org/10.26434/chemrxiv-2021-nqp8r

Uncertainty quantification in classical molecular dynamics.

Autor: Wan, Shunzhou, Sinclair, Robert C., Coveney, Peter V.

Publikováno v: Philosophical Transactions of the Royal Society A: Mathematical, Physical & Engineering Sciences; 5/17/2021, Vol. 379 Issue 2197, p1-23, 23p