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This is a Quantitative Study study.

October 10, 2025The Journal of Chemical PhysicsOpen Access

Simultaneous sampling of multiple transition channels using adaptive paths of collective variables

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Authors

AOAlberto Pérez de Alba OrtízUniversity of Amsterdam BEBernd EnsingCentre National de la Recherche Scientifique

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Implication

New simulation method reveals multiple transition pathways and free-energy profiles in biomolecular systems, indicating a versatility for complex pathways.

Key Points

Utilizing the multiPMD method enables the identification of multiple transition pathways and their free-energy profiles.
The method showcases transition pathways in systems like Ace–Ala–Nme and Ace–(Pro)4–Nme, delineating complex biochemical behaviors.
An interpretable PathMap provides insights into free energy ridges, branching, and merging of transition channels in pathways.
This versatile approach could enhance our understanding of competing pathways in various biomolecular systems.

Cite This Study

Ortíz et al. (2025) studied this question.

synapsesocial.com/papers/68e861b07ef2f04ca37e48cb https://doi.org/10.1063/5.0288060

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Implication

New simulation method reveals multiple transition pathways and free-energy profiles in biomolecular systems, indicating a versatility for complex pathways.

Simultaneous sampling of multiple transition channels using adaptive paths of collective variables

Discussion

Member takes

Implication

Key Points

Cite This Study

Simultaneous sampling of multiple transition channels using adaptive paths of collective variables

Discussion

Member takes

Implication

Key Points

Cite This Study

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