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Article
Md. Rejwan Ali
Icahn School of Medicine at Mount Sinai
Corresponding Author
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Molecular simulations from small molecules to large bio-macromolecules and polymer systems are routinely used to simulate thermodynamics properties of interests by molecular mechanics-based potentials. In a recent paper, via three different semi-empirical methods, we reported quantum singularities in molecular mechanics torsion potentials as signature of chemical bond break-up process revealed under experimental X-ray as broken chemical moieties. In this present work, applying first principle methods of Hartree-Fock, Density Functional as well as Moller-Plesset techniques we have reconfirmed the previous general predictions of singularities in the torsion potential for the case of water dimer that connects two water monomers by weak hydrogen bond. Due to quantum nature of chemical bond breaking process leading to break-point conditions in otherwise connected molecular topology aided by molecular mechanics based potentials, the singularities are also suggestive of large forces as onset in the bond-breaking process. We have presented the details of these novel interesting findings in this paper. These results of quantum singularities can have significant impacts to improve current force fields and can open up new areas we define as “Fracture Molecular Mechanics” or “Fracture Force Field” in overlap regions of molecular and quantum mechanics based approaches to explore and account for chemical bond-breaking mechanisms in molecular simulation techniques.
Keywords
molecular simulations, quantum signature, anisotropic singularities, torsion potentials, water dimer, hydrogen bond breaking
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A new preprint design is coming!
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This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Article
Md. Rejwan Ali
Icahn School of Medicine at Mount Sinai
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 1
Posted 09 Jul, 2020
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
Computational Chemistry
License:
This work is licensed under a CC BY 4.0 License. Read Full License
Molecular simulations from small molecules to large bio-macromolecules and polymer systems are routinely used to simulate thermodynamics properties of interests by molecular mechanics-based potentials. In a recent paper, via three different semi-empirical methods, we reported quantum singularities in molecular mechanics torsion potentials as signature of chemical bond break-up process revealed under experimental X-ray as broken chemical moieties. In this present work, applying first principle methods of Hartree-Fock, Density Functional as well as Moller-Plesset techniques we have reconfirmed the previous general predictions of singularities in the torsion potential for the case of water dimer that connects two water monomers by weak hydrogen bond. Due to quantum nature of chemical bond breaking process leading to break-point conditions in otherwise connected molecular topology aided by molecular mechanics based potentials, the singularities are also suggestive of large forces as onset in the bond-breaking process. We have presented the details of these novel interesting findings in this paper. These results of quantum singularities can have significant impacts to improve current force fields and can open up new areas we define as “Fracture Molecular Mechanics” or “Fracture Force Field” in overlap regions of molecular and quantum mechanics based approaches to explore and account for chemical bond-breaking mechanisms in molecular simulation techniques.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10
Figure 11
Figure 12
Figure 13
Figure 14
Figure 15
Figure 16
Figure 17
Figure 18
There is NO Competing Interest.
This is a list of supplementary files associated with this preprint. Click to download.
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