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Martinize2 and Vermouth provide a unified framework for molecular topology generation

Ongoing advances in force field and computer hardware development enable the use of molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of reaching cellular complexity. At the same time, rational design by high-throughput (HT) simulations is another forefront of M...

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Main Authors: Peter C Kroon, Fabian Grünewald, Jonathan Barnoud, Marco van Tilburg, Chris Brasnett, Paulo CT Souza, Tsjerk A Wassenaar, Siewert J Marrink
Format: Artigo
Language:Inglês
Published: eLife Sciences Publications Ltd 2025-11-01
Series:eLife
Subjects:
Martini
molecular dynamics
coarse-graining
Online Access:https://elifesciences.org/articles/90627
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