{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Duan G"],"funding":["New York University Shanghai","Ministry of Science and Technology of the People's Republic of China","National Natural Science Foundation of China","East China Normal University"],"pagination":["15530-15540"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9052371"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["10(26)"],"pubmed_abstract":["Electrostatic interaction plays an essential role in protein-ligand binding. Due to the polarization effect, electrostatic interactions are largely impacted by their local environments. However, traditional force fields use fixed point charge-charge interactions to describe electrostatic interactions but is unable to include the polarization effect. The lack of the polarization effect in the force field representation can result in substantial error in biomolecular studies, such as molecular dynamics and molecular docking. Docking programs usually employ traditional force fields to estimate the binding energy between a ligand and a protein for pose selection or scoring. The intermolecular interaction energy mainly consists of van der Waals and electrostatic interaction in the force field r"],"journal":["RSC advances"],"pubmed_title":["Developing an effective polarizable bond method for small molecules with application to optimized molecular docking."],"pmcid":["PMC9052371"],"funding_grant_id":["21433004","2016YFA0501700","21933010","91753103"],"pubmed_authors":["Ji C","Zhang JZH","Duan G"],"additional_accession":[]},"is_claimable":false,"name":"Developing an effective polarizable bond method for small molecules with application to optimized molecular docking.","description":"Electrostatic interaction plays an essential role in protein-ligand binding. Due to the polarization effect, electrostatic interactions are largely impacted by their local environments. However, traditional force fields use fixed point charge-charge interactions to describe electrostatic interactions but is unable to include the polarization effect. The lack of the polarization effect in the force field representation can result in substantial error in biomolecular studies, such as molecular dynamics and molecular docking. Docking programs usually employ traditional force fields to estimate the binding energy between a ligand and a protein for pose selection or scoring. The intermolecular interaction energy mainly consists of van der Waals and electrostatic interaction in the force field r","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Apr","modification":"2026-05-31T07:14:34.375Z","creation":"2024-11-21T02:48:15.918Z"},"accession":"S-EPMC9052371","cross_references":{"pubmed":["35495446"],"doi":["10.1039/d0ra01483d"]}}