The DOI matches its Crossref record; 15 of the 15 references it cites were found in a registry or an index.
Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble
Abstract
We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The effectiveness of the methods are tested with an energy function for the protein folding problem. Simulations in the multicanonical ensemble by the three methods are performed for a penta peptide, Met-enkephalin. For each algorithm, it is shown that from only one simulation run one can not only find the global-minimum-energy conformation but also obtain probability distributions in canonical ensemble at any temperature, which allows the calculation of any thermodynamic quantity as a function of temperature.
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Citations
Cites
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New Monte Carlo technique for studying phase transitions
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Multicanonical ensemble: A new approach to simulate first-order phase transitions
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Multicanonical algorithms for first order phase transitions
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Self-citation
Cited by
Parallel tempering algorithm for conformational studies of biological molecules
Hansmann, U. H. E. (1997) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)01198-6 · Cited by 1,008
Self-citationMultidimensional replica-exchange method for free-energy calculations
Sugita, Y., Kitao, A., & Okamoto, Y. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1308516 · Cited by 827
Self-citationGeneralized-ensemble algorithms for molecular simulations of biopolymers
Mitsutake, A., Sugita, Y., & Okamoto, Y. (2001) · Biopolymers · doi:10.1002/1097-0282(2001)60:2<96::aid-bip1007>3.0.co;2-f · Cited by 768
Self-citationCheung, M. S., García, A. E., & Onuchic, J. N. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.022387699 · Cited by 507
von Toussaint, U. (2011) · Reviews of Modern Physics · doi:10.1103/revmodphys.83.943 · Cited by 422
Metadata
- Authors
- Hansmann, U. H. E., Okamoto, Y., & Eisenmenger, F.
- Venue
- Chemical Physics Letters
- Publisher
- Elsevier BV
- Published
- 1996-09
- Volume
- 259
- Issue
- 3-4
- Pages
- 321-330
- ISSN
- 0009-2614 (ISSN-L)
- OpenAlex
- W2004888349
- Cited by
- 290
- References
- 15
- FWCI
- 4.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hansmann, U. H. E., Okamoto, Y., & Eisenmenger, F. (1996). Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble. Chemical Physics Letters. https://doi.org/10.1016/0009-2614(96)00761-0
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
