Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease

[Image: see text] In the context of drug–receptor binding affinity calculations using molecular dynamics techniques, we implemented a combination of Hamiltonian replica exchange (HREM) and a novel nonequilibrium alchemical methodology, called virtual double-system single-box, with increased accuracy...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:J Chem Theory Comput
Egile Nagusiak: Macchiagodena, Marina, Pagliai, Marco, Karrenbrock, Maurice, Guarnieri, Guido, Iannone, Francesco, Procacci, Piero
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: American Chemical Society 2020
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC8015232/
https://ncbi.nlm.nih.gov/pubmed/33090785
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00634
Etiketak: Etiketa erantsi
Etiketarik gabe, Izan zaitez lehena erregistro honi etiketa jartzen!

Antzeko izenburuak