Calculating free-energy differences using an average force: A tutorial for adaptive biasing force simulations
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Autori:
Radu Talmazan, Haohao Fu, Mengchen Zhou, Jérôme Hénin, James Gumbart, Christophe Chipot
Pubblicato in:
The Journal of Physical Chemistry B, 2025, ISSN 1520-5207
Editore:
American Chemical Society
DOI:
10.1021/ACS.JPCB.5C0433
Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
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Autori:
Cheng Giuseppe Chen, Chenyu Tang, Alberto Megías, Radu A. Talmazan, Sergio Contreras Arredondo, Benoît Roux, Christophe Chipot
Pubblicato in:
Journal of Chemical Theory and Computation, 2026, ISSN 1549-9618
Editore:
American Chemical Society (ACS)
DOI:
10.1021/ACS.JCTC.6C00007
One for All, All for One: A Unified Framework for Free-Energy Calculations
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Autori:
Mengchen Zhou, Xuyang Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu
Pubblicato in:
Accounts of Chemical Research, Numero 59, 2026, ISSN 0001-4842
Editore:
American Chemical Society (ACS)
DOI:
10.1021/ACS.ACCOUNTS.5C00666
From Static Pathways to Dynamic Mechanisms: A Committor-Based Data-Driven Approach to Chemical Reactions
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Autori:
Radu Talmazan, Christophe Chipot
Pubblicato in:
Journal of Chemical Information and Modeling, 2026, ISSN 1549-960X
Editore:
American Chemical Society
DOI:
10.1021/ACS.JCIM.5C0290
From Atoms to Dynamics: Learning the Committor Without Collective Variables
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Autori:
Sergio Contreras Arredondo, Chenyu Tang, Radu A Talmazan, Alberto Megías, Cheng Giuseppe Chen, Christophe Chipot
Pubblicato in:
Nature Computational Science, 2026, ISSN 2662-8457
Editore:
Springer Nature
DOI:
10.48550/ARXIV.2507.177
