Multiscale molecular modeling in g protein-coupledreceptor (GPCR)-ligand studies

Pratanphorn Nakliang, Raudah Lazim, Hyerim Chang, Sun Choi

Research output: Contribution to journalReview articlepeer-review

7 Scopus citations


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.

Original languageEnglish
Article number631
Issue number4
StatePublished - Apr 2020


  • G protein-coupled receptors (GPCRs)
  • Molecular modeling
  • Multiscale calculations
  • Structure-based drug design (SBDD)


Dive into the research topics of 'Multiscale molecular modeling in g protein-coupledreceptor (GPCR)-ligand studies'. Together they form a unique fingerprint.

Cite this