01906nas a2200169   4500008004100000245011800041210006900159260000800228300001400236490000800250520125800258100002001516700002101536700002001557700002801577856013101605       2018                        eng d00aExploring GPCR lipid interactions by molecular dynamics simulations: excitements, challenges, and the way forward0 aExploring GPCR lipid interactions by molecular dynamics simulati  cJUN  a5727-57370 v1223 aGprotein-coupled receptors (GPCRs) are seven transmembrane receptors that mediate a large number of cellular responses and are important drug targets. One of the current challenges in GPCR biology is to analyze the molecular signatures of receptor-lipid interactions and their subsequent effects on GPCR structure, organization, and function. Molecular dynamics simulation studies have been successful in predicting molecular determinants of receptor-lipid interactions. In particular, predicted cholesterol interaction sites appear to correspond well with experimentally determined binding sites and estimated time scales of association. In spite of several success stories, the methodologies in molecular dynamics simulations are still emerging. In this Feature Article, we provide a comprehensive overview of coarse-grain and atomistic molecular dynamics simulations of GPCR-lipid interaction in the context of experimental observations. In addition, we discuss the effect of secondary and tertiary structural constraints in coarse-grain simulations in the context of functional dynamics and structural plasticity of GPCRs. We envision that this comprehensive overview will help resolve differences in computational studies and provide a way forward.1 aSengupta, Durba1 aPrasanna, Xavier1 aMohole, Madhura1 aChattopadhyay, Amitabha  uhttps://library.ncl.res.in/content/exploring-gpcr-lipid-interactions-molecular-dynamics-simulations-excitements-challenges-and