Extended-sampling QM/MM simulation of biochemical reactions involving P

Extended-sampling QM/MM simulation of biochemical reactions involving P–N bonds

Published:2023 Issue:14 Volume:25 Page:9824-9836
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kansari Mayukh¹,Eichinger Lena¹,Kubař Tomáš¹^ORCID

Affiliation:

1. Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany

Abstract

Simulation of phosphate group and its reactions with nitrogen species appears challenging using semi-empirical quantum chemical methods. This new parameterization of DFTB3 allows for both efficient sampling and quantitative prediction of energetics.

Funder

Deutsche Forschungsgemeinschaft

Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05890A

Reference100 articles.

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