A holistic approach to bridge the gap between microsecond computer simulations and millisecond biological events

Project Information

MilliInMicro

Grant agreement ID: 101097272

DOI

10.3030/101097272

EC signature date 4 October 2023

Start date 1 December 2023

End date 30 November 2028

Funded under

• European Research Council (ERC)

Total cost

€ 2 134 529,00

EU contribution

€ 2 134 529,00

Coordinated by

CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS
France

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Data Management Plan (1)

Data Management Plan

Drafting of Data Management Plan

Publications

Peer reviewed articles (5)

Calculating free-energy differences using an average force: A tutorial for adaptive biasing force simulations

Author(s): Radu Talmazan, Haohao Fu, Mengchen Zhou, Jérôme Hénin, James Gumbart, Christophe Chipot
Published in: The Journal of Physical Chemistry B, 2025, ISSN 1520-5207
Publisher: American Chemical Society
DOI: 10.1021/ACS.JPCB.5C0433

Following the Committor Flow: A Data-Driven Discovery of Transition Pathways

Author(s): Cheng Giuseppe Chen, Chenyu Tang, Alberto Megías, Radu A. Talmazan, Sergio Contreras Arredondo, Benoît Roux, Christophe Chipot
Published in: Journal of Chemical Theory and Computation, 2026, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.6C00007

One for All, All for One: A Unified Framework for Free-Energy Calculations

Author(s): Mengchen Zhou, Xuyang Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu
Published in: Accounts of Chemical Research, Issue 59, 2026, ISSN 0001-4842
Publisher: 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

Author(s): Radu Talmazan, Christophe Chipot
Published in: Journal of Chemical Information and Modeling, 2026, ISSN 1549-960X
Publisher: American Chemical Society
DOI: 10.1021/ACS.JCIM.5C0290

From Atoms to Dynamics: Learning the Committor Without Collective Variables

Author(s): Sergio Contreras Arredondo, Chenyu Tang, Radu A Talmazan, Alberto Megías, Cheng Giuseppe Chen, Christophe Chipot
Published in: Nature Computational Science, 2026, ISSN 2662-8457
Publisher: Springer Nature
DOI: 10.48550/ARXIV.2507.177