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Computer simulation of molecular recognition in biomolecular system: from in silico screening to generalized ensembles
Prediction of ligand-receptor complex structure is important in both the basic science and the industry such as drug discovery. We report various computation molecular docking methods: fundamental in silico (virtual) screening, ensemble docking, enhanced sampling (generalized ensemble) methods, and...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Berlin Heidelberg
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9703445/ https://www.ncbi.nlm.nih.gov/pubmed/36465086 http://dx.doi.org/10.1007/s12551-022-01015-8 |