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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26438
|2 doi
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|a pubmed24n1055.xml
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|a DE-627
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|a eng
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|a Konovalov, Anton
|e verfasserin
|4 aut
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|a On the many-body nature of intramolecular forces in FFLUX and its implications
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 13.09.2021
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|a Date Revised 13.09.2021
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a FFLUX is a biomolecular force field under construction, based on Quantum Chemical Topology (QCT) and machine learning (kriging), with a minimalistic and physically motivated design. A detailed analysis of the forces within the kriging models as treated in FFLUX is presented, taking as a test example a liquid water model. The energies of topological atoms are modeled as 3Natoms -6 dimensional potential energy surfaces, using atomic local frames to represent the internal degrees of freedom. As a result, the forces within the kriging models in FFLUX are inherently N-body in nature where N refers to Natoms . This provides a fuller picture that is closer to a true quantum mechanical representation of interactions between atoms. The presented computational example quantitatively showcases the non-negligible (as much as 9%) three-body nature of bonded forces and angular forces in a water molecule. We discuss the practical impact on the pressure calculation with N-body forces and periodic boundary conditions (PBC) in molecular dynamics, as opposed to classical force fields with two-body forces. The equivalence between the PBC-related correction terms in the general virial equation is shown mathematically
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a FFLUX
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|a QTAIM
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| 650 |
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|a force field
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| 650 |
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|a kriging
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| 650 |
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|a machine learning
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| 650 |
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|a quantum chemical topology
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| 650 |
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4 |
|a water
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| 650 |
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|a Water
|2 NLM
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| 650 |
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|a 059QF0KO0R
|2 NLM
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| 700 |
1 |
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|a Symons, Benjamin C B
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Popelier, Paul L A
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 2 vom: 15. Jan., Seite 107-116
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:42
|g year:2021
|g number:2
|g day:15
|g month:01
|g pages:107-116
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|u http://dx.doi.org/10.1002/jcc.26438
|3 Volltext
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