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Irradiation-driven molecular dynamics: a review.

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Title: Irradiation-driven molecular dynamics: a review.
Authors: Verkhovtsev, Alexey V.1,2 (AUTHOR) verkhovtsev@mbnexplorer.com, Solov'yov, Ilia A.2,3 (AUTHOR), Solov'yov, Andrey V.1,2 (AUTHOR)
Source: European Physical Journal D (EPJ D). Jul2021, Vol. 75 Issue 7, p1-12. 12p.
Subjects: Microsoft Internet explorer (Computer software), Molecular dynamics, Quantum mechanics, Atomic charges, Integrated software, Probability theory
Abstract: This paper reviews Irradiation-Driven Molecular Dynamics (IDMD)—a novel computational methodology for atomistic simulations of the irradiation-driven transformations of complex molecular systems implemented in the MBN Explorer software package. Within the IDMD framework, various quantum processes occurring in irradiated systems are treated as random, fast and local transformations incorporated into the classical MD framework in a stochastic manner with the probabilities elaborated on the basis of quantum mechanics. Major transformations of irradiated molecular systems (such as topological changes, redistribution of atomic partial charges, alteration of interatomic interactions) and possible paths of their further reactive transformations can be simulated by means of MD with reactive force fields, in particular with the reactive CHARMM (rCHARMM) force field implemented in MBN Explorer. This paper reviews the general concept of the IDMD methodology and the rCHARMM force field and provides several exemplary case studies illustrating the utilization of these methods. [ABSTRACT FROM AUTHOR]
Copyright of European Physical Journal D (EPJ D) is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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  Data: <searchLink fieldCode="JN" term="%22European+Physical+Journal+D+%28EPJ+D%29%22">European Physical Journal D (EPJ D)</searchLink>. Jul2021, Vol. 75 Issue 7, p1-12. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Microsoft+Internet+explorer+%28Computer+software%29%22">Microsoft Internet explorer (Computer software)</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+mechanics%22">Quantum mechanics</searchLink><br /><searchLink fieldCode="DE" term="%22Atomic+charges%22">Atomic charges</searchLink><br /><searchLink fieldCode="DE" term="%22Integrated+software%22">Integrated software</searchLink><br /><searchLink fieldCode="DE" term="%22Probability+theory%22">Probability theory</searchLink>
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  Data: This paper reviews Irradiation-Driven Molecular Dynamics (IDMD)—a novel computational methodology for atomistic simulations of the irradiation-driven transformations of complex molecular systems implemented in the MBN Explorer software package. Within the IDMD framework, various quantum processes occurring in irradiated systems are treated as random, fast and local transformations incorporated into the classical MD framework in a stochastic manner with the probabilities elaborated on the basis of quantum mechanics. Major transformations of irradiated molecular systems (such as topological changes, redistribution of atomic partial charges, alteration of interatomic interactions) and possible paths of their further reactive transformations can be simulated by means of MD with reactive force fields, in particular with the reactive CHARMM (rCHARMM) force field implemented in MBN Explorer. This paper reviews the general concept of the IDMD methodology and the rCHARMM force field and provides several exemplary case studies illustrating the utilization of these methods. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of European Physical Journal D (EPJ D) is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1140/epjd/s10053-021-00223-3
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        Text: English
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      – SubjectFull: Molecular dynamics
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      – SubjectFull: Quantum mechanics
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      – SubjectFull: Integrated software
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      – TitleFull: Irradiation-driven molecular dynamics: a review.
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              M: 07
              Text: Jul2021
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              Y: 2021
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