Sampling a Rare Protein Transition Using Quantum Annealing-Reference-Cited by-同舟云学术

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Sampling a Rare Protein Transition Using Quantum Annealing

Published:2024-04-08 Issue:8 Volume:20 Page:3322-3334
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ghamari Danial¹²^ORCID,Covino Roberto³⁴^ORCID,Faccioli Pietro²⁵^ORCID

Affiliation:

1. Physics Department, Trento University, Via Sommarive 14, Povo 38123, Trento, Italy

2. INFN-TIFPA, Via Sommarive 14, Povo 38123, Trento, Italy

3. Frankfurt Institute for Advanced Studies, Ruth-Moufang-Straße 1 Frankfurt am Main, Frankfurt D-60438, Germany

4. Department of Biochemistry, University of Bayreuth, Universitätsstraße 30, Bayreuth 95447, Germany

5. Bicocca Quantum Technology Center and Physics Department, University of Milan Bicocca, Piazza della Scienza 2/A, Milan 20126, Italy

Funder

Deutsche Forschungsgemeinschaft

LOEWE Center for Multiscale Modelling in Life Sciences of the state of Hesse

International Max Planck Research School on Cellular Biophysics

Frankfurt Institute for Advanced Studies

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01174

Reference38 articles.

1. Enhanced sampling in molecular dynamics

2. Efficient transition path sampling: Application to Lennard-Jones cluster rearrangements

3. On the calculation of reaction rate constants in the transition path ensemble

4. Machine-guided path sampling to discover mechanisms of molecular self-organization

5. Molecular Free Energies, Rates, and Mechanisms from Data-Efficient Path Sampling Simulations

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