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Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations

The ability to predict and understand complex molecular motions occurring over diverse timescales ranging from picoseconds to seconds and even hours in biological systems remains one of the largest challenges to chemical theory. Markov state models (MSMs), which provide a memoryless description of t...

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Detalles Bibliográficos
Autores principales: Dominic, Anthony J., Sayer, Thomas, Cao, Siqin, Markland, Thomas E., Huang, Xuhui, Montoya-Castillo, Andrés
Formato: Online Artículo Texto
Lenguaje:English
Publicado: National Academy of Sciences 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10041170/
https://www.ncbi.nlm.nih.gov/pubmed/36920924
http://dx.doi.org/10.1073/pnas.2221048120