TY  - JOUR
AU  - Ahmad, Katya
AU  - Rizzi, Andrea
AU  - Capelli, Riccardo
AU  - Mandelli, Davide
AU  - Lyu, Wenping
AU  - Carloni, Paolo
TI  - Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective
JO  - Frontiers in molecular biosciences
VL  - 9
SN  - 2296-889X
CY  - Lausanne
PB  - Frontiers
M1  - FZJ-2022-03312
SP  - 899805
PY  - 2022
AB  - The dissociation rate (koff) associated with ligand unbinding events from proteins is a parameter of fundamental importance in drug design. Here we review recent major advancements in molecular simulation methodologies for the prediction of koff. Next, we discuss the impact of the potential energy function models on the accuracy of calculated koff values. Finally, we provide a perspective from high-performance computing and machine learning which might help improve such predictions.
LB  - PUB:(DE-HGF)16
C6  - 35755817
UR  - <Go to ISI:>//WOS:000814363000001
DO  - DOI:10.3389/fmolb.2022.899805
UR  - https://juser.fz-juelich.de/record/909641
ER  -