Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies
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 o...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-04-01
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| Series: | Biomolecules |
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| Online Access: | https://www.mdpi.com/2218-273X/10/4/631 |
| _version_ | 1797570155610374144 |
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| author | Pratanphorn Nakliang Raudah Lazim Hyerim Chang Sun Choi |
| author_facet | Pratanphorn Nakliang Raudah Lazim Hyerim Chang Sun Choi |
| author_sort | Pratanphorn Nakliang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T20:21:54Z |
| format | Article |
| id | doaj.art-16ccf90bfb1141abab417acc94d912e1 |
| institution | Directory Open Access Journal |
| issn | 2218-273X |
| language | English |
| last_indexed | 2024-03-10T20:21:54Z |
| publishDate | 2020-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Biomolecules |
| spelling | doaj.art-16ccf90bfb1141abab417acc94d912e12023-11-19T22:06:45ZengMDPI AGBiomolecules2218-273X2020-04-0110463110.3390/biom10040631Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand StudiesPratanphorn Nakliang0Raudah Lazim1Hyerim Chang2Sun Choi3College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, KoreaCollege of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, KoreaCollege of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, KoreaCollege of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, KoreaG 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.https://www.mdpi.com/2218-273X/10/4/631G protein-coupled receptors (GPCRs)multiscale calculationsmolecular modelingstructure-based drug design (SBDD) |
| spellingShingle | Pratanphorn Nakliang Raudah Lazim Hyerim Chang Sun Choi Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies Biomolecules G protein-coupled receptors (GPCRs) multiscale calculations molecular modeling structure-based drug design (SBDD) |
| title | Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies |
| title_full | Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies |
| title_fullStr | Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies |
| title_full_unstemmed | Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies |
| title_short | Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies |
| title_sort | multiscale molecular modeling in g protein coupled receptor gpcr ligand studies |
| topic | G protein-coupled receptors (GPCRs) multiscale calculations molecular modeling structure-based drug design (SBDD) |
| url | https://www.mdpi.com/2218-273X/10/4/631 |
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