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Molecular Dynamics, Monte Carlo Simulations, and Langevin Dynamics: A Computational Review
Joint Authors
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-18, 18 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-02-16
Country of Publication
Egypt
No. of Pages
18
Main Subjects
Abstract EN
Macromolecular structures, such as neuraminidases, hemagglutinins, and monoclonal antibodies, are not rigid entities.
Rather, they are characterised by their flexibility, which is the result of the interaction and collective motion of their constituent atoms.
This conformational diversity has a significant impact on their physicochemical and biological properties.
Among these are their structural stability, the transport of ions through the M2 channel, drug resistance, macromolecular docking, binding energy, and rational epitope design.
To assess these properties and to calculate the associated thermodynamical observables, the conformational space must be efficiently sampled and the dynamic of the constituent atoms must be simulated.
This paper presents algorithms and techniques that address the abovementioned issues.
To this end, a computational review of molecular dynamics, Monte Carlo simulations, Langevin dynamics, and free energy calculation is presented.
The exposition is made from first principles to promote a better understanding of the potentialities, limitations, applications, and interrelations of these computational methods.
American Psychological Association (APA)
Paquet, Eric& Viktor, Herna L.. 2015. Molecular Dynamics, Monte Carlo Simulations, and Langevin Dynamics: A Computational Review. BioMed Research International،Vol. 2015, no. 2015, pp.1-18.
https://search.emarefa.net/detail/BIM-1054535
Modern Language Association (MLA)
Paquet, Eric& Viktor, Herna L.. Molecular Dynamics, Monte Carlo Simulations, and Langevin Dynamics: A Computational Review. BioMed Research International No. 2015 (2015), pp.1-18.
https://search.emarefa.net/detail/BIM-1054535
American Medical Association (AMA)
Paquet, Eric& Viktor, Herna L.. Molecular Dynamics, Monte Carlo Simulations, and Langevin Dynamics: A Computational Review. BioMed Research International. 2015. Vol. 2015, no. 2015, pp.1-18.
https://search.emarefa.net/detail/BIM-1054535
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1054535