Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations

Reliable in silico prediction of fragment binding modes remains a challenge in current drug design research. Due to their small size and generally low binding affinity, fragments can potentially interact with their target proteins in different ways. In the current study, we propose a workflow aimed...

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Bibliographic Details
Main Authors:	Christopher Vorreiter, Dina Robaa, Wolfgang Sippl
Format:	Article
Language:	English
Published:	Elsevier 2025-01-01
Series:	Computational and Structural Biotechnology Journal
Subjects:	Fragment-based drug discovery Co-solvent molecular dynamics simulation Hotspot analysis Binding free energy calculations Ligand docking
Online Access:	http://www.sciencedirect.com/science/article/pii/S2001037024004422
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Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations

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