TY  - JOUR
AU  - Schneider, Jakob
AU  - Korshunova, Ksenia
AU  - Musiani, Francesco
AU  - Alfonso-Prieto, Mercedes
AU  - Giorgetti, Alejandro
AU  - Carloni, Paolo
TI  - Predicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations
JO  - Biochemical and biophysical research communications
VL  - 498
IS  - 2
SN  - 0006-291X
CY  - Orlando, Fla.
PB  - Academic Press
M1  - FZJ-2018-02179
SP  - 366 - 374
PY  - 2018
AB  - Membrane receptors constitute major targets for pharmaceutical intervention. Drug design efforts rely on the identification of ligand binding poses. However, the limited experimental structural information available may make this extremely challenging, especially when only low-resolution homology models are accessible. In these cases, the predictions may be improved by molecular dynamics simulation approaches. Here we review recent developments of multiscale, hybrid molecular mechanics/coarse-grained (MM/CG) methods applied to membrane proteins. In particular, we focus on our in-house MM/CG approach. It is especially tailored for G-protein coupled receptors, the largest membrane receptor family in humans. We show that our MM/CG approach is able to capture the atomistic details of the receptor/ligand binding interactions, while keeping the computational cost low by representing the protein frame and the membrane environment in a highly simplified manner. We close this review by discussing ongoing improvements and challenges of the current implementation of our MM/CG code
LB  - PUB:(DE-HGF)16
C6  - pmid:29409902
UR  - <Go to ISI:>//WOS:000430035400015
DO  - DOI:10.1016/j.bbrc.2018.01.160
UR  - https://juser.fz-juelich.de/record/844805
ER  -