The role of loop dynamics in the prediction of ligand–protein binding enthalpy

Journal article

Computers play an essential role in drug discovery as advancements in technology, hardware, and algorithms have allowed for improved simulations of biomolecules. The field of drug discovery stands to benefit significantly from these developments. Currently, many innovative approaches to studying drug binding and predicting binding affinity are being explored. Using computational methods to predict thermodynamic components in drug design has become routine. While progress has been made in calc...

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Authors: Çınaroğlu, SS; Biggin, PC

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Royal Society of Chemistry
• Journal: Chemical Science
• Volume: 14
• Issue: 24
• Pages: 6792-6805
• Publication date: 2023-06-21
• DOI: 10.1039/d2sc06471e
• EISSN: 2041-6539
• ISSN: 2041-6520
• Language: English
• Keywords: Ligand (biochemistry); Computational chemistry; Thermodynamics; Statistical physics; Isothermal titration calorimetry; Physics; Physical chemistry; Artificial intelligence; Statistics; Force field (fiction); Outlier; Molecular dynamics; Mathematics; Chemistry; Enthalpy; Computer science; Binding energy