Conformational analysis of replica exchange MD: Temperature-dependent Markov networks for FF amyloid peptides

Author:

Narayan Brajesh12,Herbert Colm12,Yuan Ye12,Rodriguez Brian J.13ORCID,Brooks Bernard R.4,Buchete Nicolae-Viorel12ORCID

Affiliation:

1. School of Physics, University College Dublin, Belfield, Dublin 4, Ireland

2. Institute for Discovery, University College Dublin, Belfield, Dublin 4, Ireland

3. Conway Institute of Biomolecular and Biomedical Research, University College Dublin, Belfield, Dublin 4, Ireland

4. Laboratory of Computational Biology, NHLBI, National Institutes of Health, Bethesda, Maryland 20892, USA

Funder

National Institutes of Health

Irish Research Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Cited by 7 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Early aggregation mechanism of Aβ16−22 revealed by Markov state models;International Journal of Biological Macromolecules;2022-04

2. Replica Exchange Molecular Dynamics of Diphenylalanine Amyloid Peptides in Electric Fields;The Journal of Physical Chemistry B;2021-05-14

3. Aggregation of disease-related peptides;Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly;2020

4. Long-time methods for molecular dynamics simulations: Markov State Models and Milestoning;Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly;2020

5. Integration of network models and evolutionary analysis into high-throughput modeling of protein dynamics and allosteric regulation: theory, tools and applications;Briefings in Bioinformatics;2019-03-21

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