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Local Ion Densities can Influence Transition Paths of Molecular Binding
Improper reaction coordinates can pose significant problems for path-based binding free energy calculations. Particularly, omission of long timescale motions can lead to over-estimation of the energetic barriers between the bound and unbound states. Many methods exist to construct the optimal reacti...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Frontiers Media S.A.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9086317/ https://www.ncbi.nlm.nih.gov/pubmed/35558558 http://dx.doi.org/10.3389/fmolb.2022.858316 |