ArticleScientific reports2018
A quantum mechanical computational method for modeling electrostatic and solvation effects of protein.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Site Identification by Ligand Competitive Saturation-Biologics Approach for Structure-Based Protein Charge Prediction.Molecular pharmaceutics · 2023Article
- Pharmacological evaluation of enantiomerically separated positive allosteric modulators of cannabinoid 1 receptor, GAT591 and GAT593.Frontiers in pharmacology · 2022Article
- The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin.Scientific reports · 2020Article
- An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase.Molecules (Basel, Switzerland) · 2018Article
- Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation.Wiley interdisciplinary reviews. Computational molecular scienceArticle
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Authors and funding
6 authors.
Funding
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Abstract
An efficient computational approach for modeling protein electrostatic is developed according to static point-charge model distributions based on the linear-scaling EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) quantum mechanical (QM) method. In this approach, the Electrostatic-Potential atomic charges are obtained from ab initio calculation of protein, both polarization and charge transfer effect are taken into consideration. This approach shows a significant improvement in the description of electrostatic potential and solvation energy of proteins comparing with current popular molecular mechanics (MM) force fields. Therefore, it has gorgeous prospect in many applications, including accurate calculations of electric field or vibrational Stark spectroscopy in proteins and predicting protein-ligand binding affinity. It can also be applied in QM/MM calculations or electronic embedding method of ONIOM to provide a better electrostatic environment.
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