The role of first principles simulations in studying (bio)catalytic processes
Author:
Funder
Associazione Italiana per la Ricerca sul Cancro
Publisher
Elsevier BV
Subject
Pharmacology (medical)
Reference164 articles.
1. Foundations of biomolecular modeling;Jorgensen;Cell,2013
2. Role of molecular dynamics and related methods in drug discovery;De Vivo;J. Med. Chem.,2016
3. Alchemical binding free energy calculations in AMBER20: advances and best practices for drug discovery;Lee;J. Chem. Inf. Model.,2020
4. Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field;Wang;J. Am. Chem. Soc.,2015
5. Discovering chemistry with an ab initio nanoreactor;Wang;Nat. Chem.,2014
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