Work

Application of Semiempirical Quantum Mechanical Methods To Accurately Estimate Ligand-Binding Structure in Biological Systems: Protein Kinase Case Study

Year: 2026

Type: article

Source: Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.5c02274

Authors: Charles-Alexandre Mattelaer, Roberto Fino, Christian Permann, Thierry Langer, Edgar Jacoby, Jeremy N. Harvey

Institutions: KU Leuven, Janssen (Belgium), University of Vienna, Inte:Ligand (Austria)

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: closed

Funders: Agentschap Innoveren en Ondernemen, Vlaams Supercomputer Centrum, Fonds Wetenschappelijk Onderzoek, Vlaamse regering

Award: G4697577271

OpenAlex ID: W7123349850

FWCI:

Cites: 38

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