QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling-Reference-Cited by-同舟云学术

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QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling

Published:2024-05-08 Issue:13 Volume:20 Page:5751-5762
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Pöverlein Maximilian C.¹,Hulm Andreas²^ORCID,Dietschreit Johannes C. B.²³^ORCID,Kussmann Jörg²^ORCID,Ochsenfeld Christian²⁴^ORCID,Kaila Ville R. I.¹^ORCID

Affiliation:

1. Department of Biochemistry and Biophysics, Stockholm University, 10691 Stockholm, Sweden

2. Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), 81377 Munich, Germany

3. Department of Material Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

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

Funder

Vetenskapsr?det

Deutsche Forschungsgemeinschaft

Knut och Alice Wallenbergs Stiftelse

H2020 European Research Council

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.4c00199

Reference77 articles.

1. Resolving Chemical Dynamics in Biological Energy Conversion: Long-Range Proton-Coupled Electron Transfer in Respiratory Complex I

2. Architecture of bacterial respiratory chains

3. The Grotthuss mechanism

4. Coupling of Phosphorylation to Electron and Hydrogen Transfer by a Chemi-Osmotic type of Mechanism

5. Functional Water Wires Catalyze Long-Range Proton Pumping in the Mammalian Respiratory Complex I

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