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PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations

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3 Published in 2022 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.1c01163

Abstract: Understanding the process of ligand–protein recognition is important to unveil biological mechanisms and to guide drug discovery and design. Enhanced-sampling molecular dynamics is now routinely used to simulate the ligand binding process, resulting in the… read more here.

Keywords: tool; pathdetect som; ligand binding; network approach ... See more keywords