ArticleJournal of the American Chemical Society2014
pH-induced stability switching of the bacteriophage HK97 maturation pathway.
Article in Journal of the American Chemical Society, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Atomistic simulations of intact virus capsids: A computational challenge worth the scientific payoff.Current opinion in structural biology · 2025Review
- Article
- Understanding Virus Structure and Dynamics through Molecular Simulations.Journal of chemical theory and computation · 2023Review
- Non-equilibrium virus particle dynamics: Microsecond MD simulations of the complete Flock House virus capsid under different conditions.Journal of structural biology · 2023Article
- Protein pJournal of chemical theory and computation · 2022Article
- Determinants of conductance of a bacterial voltage-gated sodium channel.Biophysical journal · 2021Article
- Atomistic dynamics of a viral infection process: Release of membrane lytic peptides from a non-enveloped virus.Science advances · 2021Article
- Structural and dynamic asymmetry in icosahedrally symmetric virus capsids.Current opinion in virology · 2020Review
- Computational Studies of Catalytic Loop Dynamics inThe journal of physical chemistry. B · 2019Article
- Reservoir pH replica exchange.The Journal of chemical physics · 2018Article
- Evaluation of the hybrid resolution PACE model for the study of folding, insertion, and pore formation of membrane associated peptides.Journal of computational chemistry · 2017Article
- Insights into Adenovirus Uncoating from Interactions with Integrins and Mediators of Host Immunity.Viruses · 2016Review
- Efficient implementation of constant pH molecular dynamics on modern graphics processors.Journal of computational chemistry · 2016Article
- Evaluating the dynamics and electrostatic interactions of folded proteins in implicit solvents.Protein science : a publication of the Protein Society · 2016Article
- Article
- Molecular dynamics simulations of large macromolecular complexes.Current opinion in structural biology · 2015Review
- Residue-level resolution of alphavirus envelope protein interactions in pH-dependent fusion.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Recent Developments in Molecular Simulation Approaches to Study Spherical Virus Capsids.Molecular simulation · 2014Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Many viruses undergo large-scale conformational changes during their life cycles. Blocking the transition from one stage of the life cycle to the next is an attractive strategy for the development of antiviral compounds. In this work, we have constructed an icosahedrally symmetric, low-energy pathway for the maturation transition of bacteriophage HK97. By conducting constant-pH molecular dynamics simulations on this pathway, we identify which residues are contributing most significantly to shifting the stability between the states along the pathway under differing pH conditions. We further analyze these data to establish the connection between critical residues and important structural motifs which undergo reorganization during maturation. We go on to show how DNA packaging can induce spontaneous reorganization of the capsid during maturation.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.