Open AccessLarge Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols
Author(s) -
Agastya P. Bhati,
Peter V. Coveney
Publication year - 2022
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.1c01288
Subject(s) - computer science , replica , data mining , molecular dynamics , flexibility (engineering) , sampling (signal processing) , set (abstract data type) , statistical physics , chemistry , biological system , computational chemistry , physics , statistics , mathematics , biology , art , filter (signal processing) , visual arts , computer vision , programming language
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom