Achieving ergodic sampling using replica-exchange free-energy calculations
Article Properties
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LanguageEnglish
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DOI (url)
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Publication Date2013/12/24
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Journal
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Indian UGC (journal)
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Refrences47
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Citations21
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Jeffrey Comer Laboratoire International Associé Centre National de la Recherche Scientifique et University of Illinois at Urbana-Champaign, Unité Mixte de Recherche 7565, Université de Lorraine, B.P. 70239, 54506, Vandœuvre-lès-Nancy Cedex, France
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Benoît Roux Biosciences Division, Argonne National Laboratory, Argonne, IL, 60439, USADepartment of Biochemistry and Molecular Biology, Gordon Center for Integrative Science, The University of Chicago, Chicago, IL, 60637, USA
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Christophe Chipot Laboratoire International Associé Centre National de la Recherche Scientifique et University of Illinois at Urbana-Champaign, Unité Mixte de Recherche 7565, Université de Lorraine, B.P. 70239, 54506, Vandœuvre-lès-Nancy Cedex, FranceTheoretical and Computational Biophysics Group, Beckman Institute for Advanced Science and Engineering, University of Illinois at Urbana-Champaign, 405 North MathewsUrbanaIL61801, USA
Cite
Comer, Jeffrey, et al. “Achieving Ergodic Sampling Using Replica-Exchange Free-Energy Calculations”. Molecular Simulation, vol. 40, no. 1-3, 2013, pp. 218-2, https://doi.org/10.1080/08927022.2013.841909.
Comer, J., Roux, B., & Chipot, C. (2013). Achieving ergodic sampling using replica-exchange free-energy calculations. Molecular Simulation, 40(1-3), 218-228. https://doi.org/10.1080/08927022.2013.841909
Comer, Jeffrey, Benoît Roux, and Christophe Chipot. “Achieving Ergodic Sampling Using Replica-Exchange Free-Energy Calculations”. Molecular Simulation 40, no. 1-3 (2013): 218-28. https://doi.org/10.1080/08927022.2013.841909.
Comer J, Roux B, Chipot C. Achieving ergodic sampling using replica-exchange free-energy calculations. Molecular Simulation. 2013;40(1-3):218-2.
Journal Categories
Science
Chemistry
Science
Chemistry
Physical and theoretical chemistry
Science
Physics
Atomic physics
Constitution and properties of matter
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Refrences
| Title | Journal | Journal Categories | Citations | Publication Date |
|---|---|---|---|---|
| Title | Journal of Computational Chemistry |
| 2010 | |
| Title | 2013 | |||
| Insights into the Recognition and Association of Transmembrane α-Helices. The Free Energy of α-Helix Dimerization in Glycophorin A | Journal of the American Chemical Society |
| 121 | 2005 |
Statistically optimal analysis of samples from multiple equilibrium states | The Journal of Chemical Physics |
| 1,200 | 2008 |
| Efficient estimation of free energy differences from Monte Carlo data | Journal of Computational Physics |
| 2,022 | 1976 |
Citations
| Title | Journal | Journal Categories | Citations | Publication Date |
|---|---|---|---|---|
| Recent advances in machine learning interatomic potentials for cross-scale computational simulation of materials | Science China Materials |
| 1 | 2024 |
| Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice? | Journal of Chemical Information and Modeling |
| 2 | 2023 |
| Enhancing sampling with free-energy calculations | Current Opinion in Structural Biology |
| 9 | 2022 |
Atomistic Basis of Microtubule Dynamic Instability Assessed Via Multiscale Modeling | Annals of Biomedical Engineering |
| 3 | 2021 |
| Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential | Journal of Chemical Theory and Computation |
| 16 | 2021 |
Citations Analysis
The category
Science: Chemistry 16
is the most commonly referenced area in studies that cite this article. The first research to cite this article was titled Multiple-Replica Strategies for Free-Energy Calculations in NAMD: Multiple-Walker Adaptive Biasing Force and Walker Selection Rules and was published in 2014. The most recent citation comes from a 2024 study titled Recent advances in machine learning interatomic potentials for cross-scale computational simulation of materials. This article reached its peak citation in 2019, with 3 citations. It has been cited in 12 different journals, 16% of which are open access. Among related journals, the Journal of Chemical Theory and Computation cited this research the most, with 10 citations. The chart below illustrates the annual citation trends for this article.