Comparative assessment of QM-based and MM-based models for prediction of protein–ligand binding affinity trends

Autor:	Sarah Maier, Bishnu Thapa, Jon Erickson, Krishnan Raghavachari
Rok vydání:	2022
Předmět:	Drug Design Proteins Quantum Theory Thermodynamics General Physics and Astronomy Molecular Dynamics Simulation Physical and Theoretical Chemistry Ligands Protein Binding
Zdroj:	Physical Chemistry Chemical Physics. 24:14525-14537
ISSN:	1463-9084 1463-9076
Popis:	In this study, we show the competitiveness of our QM-based Molecules-in-Molecules (MIM) fragmentation method for characterizing binding energy trends for seven different datasets of protein–ligand complexes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::943ff78fdb501c959e3ed0dcb974f541 https://doi.org/10.1039/d2cp00464j Zobrazit plný text záznamu