Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies
Fratev, Filip, Steinbrecher, Thomas, Jónsdóttir, Svava ÓskVolume:
3
Language:
english
Journal:
ACS Omega
DOI:
10.1021/acsomega.8b00123
Date:
April, 2018
File:
PDF, 6.83 MB
english, 2018