Systematic QM/MM Study for Predicting <sup>31</sup>P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment-Reference-Cited by-同舟云学术

Systematic QM/MM Study for Predicting ³¹P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment

Published:2024-03-18 Issue:6 Volume:20 Page:2433-2444
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Szántó Judit Katalin¹^ORCID,Dietschreit Johannes C. B.¹²^ORCID,Shein Mikhail³,Schütz Anne K.³^ORCID,Ochsenfeld Christian¹⁴^ORCID

Affiliation:

1. Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany

2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

3. Department of Chemistry, University of Munich (LMU), Butenandtstr. 5-13, D-81377 München, Germany

4. Max Planck Institute for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, Germany

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Deutsche Akademie der Naturforscher Leopoldina - Nationale Akademie der Wissenschaften

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01280

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4. Molecular Mechanism of ATP Hydrolysis in an ABC Transporter

5. Addressing Open Questions about Phosphate Hydrolysis Pathways by Careful Free Energy Mapping