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000844805 1001_ $$00000-0001-5321-4764$$aSchneider, Jakob$$b0
000844805 245__ $$aPredicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations
000844805 260__ $$aOrlando, Fla.$$bAcademic Press$$c2018
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000844805 520__ $$aMembrane 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
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000844805 7001_ $$0P:(DE-Juel1)171535$$aKorshunova, Ksenia$$b1$$ufzj
000844805 7001_ $$0P:(DE-HGF)0$$aMusiani, Francesco$$b2
000844805 7001_ $$0P:(DE-Juel1)169976$$aAlfonso-Prieto, Mercedes$$b3$$eCorresponding author
000844805 7001_ $$0P:(DE-Juel1)165199$$aGiorgetti, Alejandro$$b4$$ufzj
000844805 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b5$$eCorresponding author$$ufzj
000844805 770__ $$aMultiscale Modeling
000844805 773__ $$0PERI:(DE-600)1461396-7$$a10.1016/j.bbrc.2018.01.160$$gVol. 498, no. 2, p. 366 - 374$$n2$$p366 - 374$$tBiochemical and biophysical research communications$$v498$$x0006-291X$$y2018
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