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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...

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Detalles Bibliográficos
Autores principales: Roussey, Nicole M., Dickson, Alex
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
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

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