Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.

Autor: Hudson PS; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20852, USA. psh5017@gmail.com., Aviat F; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20852, USA., Meana-Pañeda R; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20852, USA., Warrensford L; Department of Chemistry, University of South Florida, Tampa, FL, 33620, USA., Pollard BC; Department of Chemistry, University of South Florida, Tampa, FL, 33620, USA., Prasad S; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20852, USA., Jones MR; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20852, USA., Woodcock HL; Department of Chemistry, University of South Florida, Tampa, FL, 33620, USA., Brooks BR; Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD, 20852, USA.

Publikováno v: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2022 Apr; Vol. 36 (4), pp. 263-277. Date of Electronic Publication: 2022 May 22.

Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes.

Autor: Schöller, Andreas^1,2 (AUTHOR), Woodcock, H. Lee³ (AUTHOR) hlw@usf.edu, Boresch, Stefan¹ (AUTHOR) stefan.boresch@univie.ac.at

Publikováno v: Molecules. May2023, Vol. 28 Issue 10, p4006. 25p.