ArticleBiophysical journal2000
Mechanical unfolding of a beta-hairpin using molecular dynamics.
Article in Biophysical journal, 2000. 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.
- Benchmarking Adaptive Steered Molecular Dynamics (ASMD) on CHARMM Force Fields.Chemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
- Micro-ecology restoration of colonic inflammation by in-Situ oral delivery of antibody-laden hydrogel microcapsules.Bioactive materials · 2022Article
- Force-induced unzipping transitions in an athermal crowded environment.The journal of physical chemistry. B · 2013Article
- ASTRO-FOLD 2.0: an Enhanced Framework for Protein Structure Prediction.AIChE journal. American Institute of Chemical Engineers · 2012Article
- The effect of different force applications on the protein-protein complex Barnase-Barstar.Biophysical journal · 2009Article
- Mechanism of titin unfolding by force: insight from quasi-equilibrium molecular dynamics calculations.Biophysical journal · 2006Article
- Src kinase activation: A switched electrostatic network.Protein science : a publication of the Protein Society · 2006Article
- Calculation of the entropy and free energy from monte carlo simulations of a peptide stretched by an external force.The journal of physical chemistry. B · 2005Article
- Dissecting the mechanical unfolding of ubiquitin.Proceedings of the National Academy of Sciences of the United States of America · 2005Article
- Energy landscape distortions and the mechanical unfolding of proteins.Biophysical journal · 2005Article
- Probing protein mechanics: residue-level properties and their use in defining domains.Biophysical journal · 2004Article
- Beta-hairpin folding mechanism of a nine-residue peptide revealed from molecular dynamics simulations in explicit water.Biophysical journal · 2004Article
- ASTRO-FOLD: a combinatorial and global optimization framework for Ab initio prediction of three-dimensional structures of proteins from the amino acid sequence.Biophysical journal · 2003Article
- Similarity of force-induced unfolding of apomyoglobin to its chemical-induced unfolding: an atomistic molecular dynamics simulation approach.Biophysical journal · 2003Article
- Energy landscape and dynamics of the beta-hairpin G peptide and its isomers: Topology and sequences.Protein science : a publication of the Protein Society · 2003Article
- Understanding beta-hairpin formation by molecular dynamics simulations of unfolding.Biophysical journal · 2001Article
- The key event in force-induced unfolding of Titin's immunoglobulin domains.Biophysical journal · 2000Article
- Native topology determines force-induced unfolding pathways in globular proteins.Proceedings of the National Academy of Sciences of the United States of America · 2000Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Single-molecule mechanical unfolding experiments have the potential to provide insights into the details of protein folding pathways. To investigate the relationship between force-extension unfolding curves and microscopic events, we performed molecular dynamics simulations of the mechanical unfolding of the C-terminal hairpin of protein G. We have studied the dependence of the unfolding pathway on pulling speed, cantilever stiffness, and attachment points. Under conditions that generate low forces, the unfolding trajectory mimics the untethered, thermally accessible pathway previously proposed based on high-temperature studies. In this stepwise pathway, complete breakdown of backbone hydrogen bonds precedes dissociation of the hydrophobic cluster. Under more extreme conditions, the cluster and hydrogen bonds break simultaneously. Transitions between folding intermediates can be identified in our simulations as features of the calculated force-extension curves.
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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.