Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies
- 주제(키워드) G protein-coupled receptors (GPCRs) , multiscale calculations , molecular modeling , structure-based drug design (SBDD)
- 주제(기타) Biochemistry & Molecular Biology
- 설명문(일반) [Choi, Sun] Ewha Womans Univ, Coll Pharm, Seoul 03760, South Korea; Ewha Womans Univ, Grad Sch Pharmaceut Sci, Seoul 03760, South Korea
- 등재 SCIE, SCOPUS
- OA유형 Green Published, gold
- 발행기관 MDPI
- 발행년도 2020
- 총서유형 Journal
- URI http://www.dcollection.net/handler/ewha/000000168910
- 본문언어 영어
- Published As https://dx.doi.org/10.3390/biom10040631
- PubMed https://pubmed.ncbi.nlm.nih.gov/32325877
초록/요약
G protein-coupled receptors (GPCRs) are major drug targets due to their ability to facilitate signal transduction across cell membranes, a process that is vital for many physiological functions to occur. The development of computational technology provides modern tools that permit accurate studies of the structures and properties of large chemical systems, such as enzymes and GPCRs, at the molecular level. The advent of multiscale molecular modeling permits the implementation of multiple levels of theories on a system of interest, for instance, assigning chemically relevant regions to high quantum mechanics (QM) level of theory while treating the rest of the system using classical force field (molecular mechanics (MM) potential). Multiscale QM/MM molecular modeling have far-reaching applications in the rational design of GPCR drugs/ligands by affording precise ligand binding configurations through the consideration of conformational plasticity. This enables the identification of key binding site residues that could be targeted to manipulate GPCR function. This review will focus on recent applications of multiscale QM/MM molecular simulations in GPCR studies that could boost the efficiency of future structure-based drug design (SBDD) strategies.
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