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High Pressure Conformational Sampling

02 December 2024, Version 1
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

Conformational sampling nowadays is a standard routine in computational chemistry. Within this work we present a method to perform conformational sampling for systems exposed to elevated pressures within the CREST program, allowing us to model pressure-induced changes of molecular ensembles and structural parameters. For this purpose we extend the molecular Hamiltonian with the PV (pressure times volume) term, using the solvent-accessible volume. The volume computation is performed within the new standalone library \textsc{libpvol}. A first application shows good agreement with experimental data and provides a reasonable explanation for severe pressure-induced structural and spectroscopic changes of the molecule tetra(4-methoxyphenyl)ethylene.

Keywords

high pressure
conformational sampling
piezochromism
raman

Supplementary materials

Title
Description
Actions
Title
PV and xhcff gradients
Description
PV and XHCFF gradients of 20 essential amino acids. The gradients deviate between 10 and 20 perchent.
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Version History

Dec 02, 2024 Version 1

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The content is available under CC BY NC 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2024-xx932
D O I: 10.26434/chemrxiv-2024-xx932 [opens in a new tab]

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) declare that they have sought and gained approval from the relevant ethics committee/IRB for this research and its publication.

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