ArticleJournal of computational chemistry2017
Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method.
Article in Journal of computational chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
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Who cites it
17 citing papers in PubMed.
- Deciphering the allosteric landscape of 5-HTPharmacological reports : PR · 2026Article
- DSKO: Dancing through DFTB Parametrization.Journal of chemical theory and computation · 2026Article
- Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors.The journal of physical chemistry. B · 2026Article
- Bioactivity of Novel Colchicine, Colchiceine, and 10-Methylthiocolchicine Complexes with Lithium, Sodium, and Potassium Chlorides: Experimental and Theoretical Studies.International journal of molecular sciences · 2026Article
- Advancing Medicinal Chemistry Through FMO: Sygnature's Platform.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Visualization of Properties in the Fragment Molecular Orbital Method Using Facio.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm.Journal of chemical theory and computation · 2025Article
- Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand-Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors.Molecules (Basel, Switzerland) · 2024Article
- Article
- GPCRLigNet: rapid screening for GPCR active ligands using machine learning.Journal of computer-aided molecular design · 2023Article
- The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides.International journal of molecular sciences · 2022Article
- Identification of Novel Natural Product Inhibitors against Matrix Metalloproteinase 9 Using Quantum Mechanical Fragment Molecular Orbital-Based Virtual Screening Methods.International journal of molecular sciences · 2022Article
- Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?Journal of computer-aided molecular design · 2021Article
- Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies.Biomolecules · 2020Review
- Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method.Journal of chemical theory and computation · 2020Article
- Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach.Journal of molecular modeling · 2019Article
- Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method.Journal of computational chemistry · 2017Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
The reliable and precise evaluation of receptor-ligand interactions and pair-interaction energy is an essential element of rational drug design. While quantum mechanical (QM) methods have been a promising means by which to achieve this, traditional QM is not applicable for large biological systems due to its high computational cost. Here, the fragment molecular orbital (FMO) method has been used to accelerate QM calculations, and by combining FMO with the density-functional tight-binding (DFTB) method we are able to decrease computational cost 1000 times, achieving results in seconds, instead of hours. We have applied FMO-DFTB to three different GPCR-ligand systems. Our results correlate well with site directed mutagenesis data and findings presented in the published literature, demonstrating that FMO-DFTB is a rapid and accurate means of GPCR-ligand interactions. © 2017 Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
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Registered trials
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