ArticleBiophysical journal2007
Molecular dynamics simulation suggests possible interaction patterns at early steps of beta2-microglobulin aggregation.
Article in Biophysical journal, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Testing the Simplified Molecular Dynamics Approach to Improve the Reproduction of ECD Spectra and Monitor Aggregation.International journal of molecular sciences · 2024Article
- Collagen I Weakly Interacts with the β-Sheets of βJournal of the American Chemical Society · 2020Article
- The Early Phase of β2-Microglobulin Aggregation: Perspectives From Molecular Simulations.Frontiers in molecular biosciences · 2020Review
- Insights from molecular dynamics simulations for computational protein design.Molecular systems design & engineering · 2017Article
- Rational design of mutations that change the aggregation rate of a protein while maintaining its native structure and stability.Scientific reports · 2016Article
- A simulated intermediate state for folding and aggregation provides insights into ΔN6 β2-microglobulin amyloidogenic behavior.PLoS computational biology · 2014Article
- Article
- GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations.Journal of chemical theory and computation · 2012Article
- Article
- Studying interactions by molecular dynamics simulations at high concentration.Journal of biomedicine & biotechnology · 2012Article
- Understanding the complex mechanisms of β2-microglobulin amyloid assembly.The FEBS journal · 2011Review
- Effect of tetracyclines on the dynamics of formation and destructuration of beta2-microglobulin amyloid fibrils.The Journal of biological chemistry · 2011Article
- Structural and dynamics characteristics of acylphosphatase from Sulfolobus solfataricus in the monomeric state and in the initial native-like aggregates.The Journal of biological chemistry · 2010Article
- Native-unlike long-lived intermediates along the folding pathway of the amyloidogenic protein beta2-microglobulin revealed by real-time two-dimensional NMR.The Journal of biological chemistry · 2010Article
- Molecular models for intrastrand DNA G-quadruplexes.BMC structural biology · 2009Article
- All-atom computer simulations of amyloid fibrils disaggregation.Biophysical journal · 2008Article
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Authors and funding
8 authors.
Funding
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Abstract
Early events in aggregation of proteins are not easily accessible by experiments. In this work, we perform a 5-ns molecular dynamics simulation of an ensemble of 27 copies of beta(2)-microglobulin in explicit solvent. During the simulation, the formation of intermolecular contacts is observed. The simulation highlights the importance of apical residues and, in particular, of those at the N-terminus end of the molecule. The most frequently found pattern of interaction involves a head-to-head contact arrangement of molecules. Hydrophobic contacts appear to be important for the establishment of long-lived (on the simulation timescale) contacts. Although early events on the pathway to aggregation and fibril formation are not directly related to the end-state of the process, which is reached on a much longer timescale, simulation results are consistent with experimental data and in general with a parallel arrangement of intermolecular beta-strand pairs.
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