A Stochastic Multiscale Model of Cardiac Thin Filament Activation Using Brownian-Langevin Dynamics.
Journal
Biophysical journal
ISSN: 1542-0086
Titre abrégé: Biophys J
Pays: United States
ID NLM: 0370626
Informations de publication
Date de publication:
17 12 2019
17 12 2019
Historique:
received:
21
03
2019
revised:
31
07
2019
accepted:
02
08
2019
pubmed:
25
9
2019
medline:
29
9
2020
entrez:
25
9
2019
Statut:
ppublish
Résumé
We use Brownian-Langevin dynamics principles to derive a coarse-graining multiscale myofilament model that can describe the thin-filament activation process during contraction. The model links atomistic molecular simulations of protein-protein interactions in the thin-filament regulatory unit to sarcomere-level activation dynamics. We first calculate the molecular interaction energy between tropomyosin and actin surface using Brownian dynamics simulations. This energy profile is then generalized to account for the observed tropomyosin transitions between its regulatory stable states. The generalized energy landscape then served as a basis for developing a filament-scale model using Langevin dynamics. This integrated analysis, spanning molecular to thin-filament scales, is capable of tracking the events of the tropomyosin conformational changes as it moves over the actin surface. The tropomyosin coil with flexible overlap regions between adjacent tropomyosins is represented in the model as a system of coupled stochastic ordinary differential equations. The proposed multiscale approach provides a more detailed molecular connection between tropomyosin dynamics, the trompomyosin-actin interaction-energy landscape, and the generated force by the sarcomere.
Identifiants
pubmed: 31547973
pii: S0006-3495(19)30670-8
doi: 10.1016/j.bpj.2019.08.003
pmc: PMC6990154
pii:
doi:
Substances chimiques
Actins
0
Tropomyosin
0
Calcium
SY7Q814VUP
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Langues
eng
Sous-ensembles de citation
IM
Pagination
2255-2272Subventions
Organisme : NHLBI NIH HHS
ID : U01 HL122199
Pays : United States
Organisme : NHLBI NIH HHS
ID : T32 HL105373
Pays : United States
Organisme : NIGMS NIH HHS
ID : R01 GM031749
Pays : United States
Organisme : NHLBI NIH HHS
ID : R01 HL137100
Pays : United States
Organisme : NHLBI NIH HHS
ID : R01 HL105242
Pays : United States
Organisme : NIGMS NIH HHS
ID : P41 GM103426
Pays : United States
Organisme : NHLBI NIH HHS
ID : U01 HL126273
Pays : United States
Commentaires et corrections
Type : CommentIn
Informations de copyright
Copyright © 2019 Biophysical Society. Published by Elsevier Inc. All rights reserved.
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