Statistical Analysis on the Performance of Molecular Mechanics Poisson–Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study

[Image: see text] Binding free energy calculations that make use of alchemical pathways are becoming increasingly feasible thanks to advances in hardware and algorithms. Although relative binding free energy (RBFE) calculations are starting to find widespread use, absolute binding free energy (ABFE)...

Fuld beskrivelse

Na minha lista:
Bibliografiske detaljer
Udgivet i:J Chem Inf Model
Main Authors: Aldeghi, Matteo, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2017
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5615372/
https://ncbi.nlm.nih.gov/pubmed/28786670
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.7b00347
Tags: Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!

Lignende værker