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PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations
[Image: see text] 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 need for suitable tools f...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908765/ https://www.ncbi.nlm.nih.gov/pubmed/35213804 http://dx.doi.org/10.1021/acs.jctc.1c01163 |