Genetic Algorithm for Automated Parameterization of Network Hamiltonian Models of Amyloid Fibril Formation.

ABSTRACT: The time scales of long-time atomistic molecular dynamics simulations are typically reported in microseconds, while the time scales for experiments studying the kinetics of amyloid fibril formation are typically reported in minutes or hours. This time scale deficit of roughly 9 orders of magnitude presents a major challenge in the design of computer simulation methods for studying protein aggregation events. Coarse-grained molecular simulations offer a computationally tractable path forward for exploring the molecular mechanism driving the formation of these structures, which are implicated in diseases such as Alzheimer's, Parkinson's, and type-II diabetes. Network Hamiltonian models of aggregation are centered around a Hamiltonian function that returns the total energy of a system of aggr

SUBMITTER: Grazioli G 

PROVIDER: S-EPMC10910512 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature