期刊
NATURE METHODS
卷 18, 期 4, 页码 382-+出版社
NATURE RESEARCH
DOI: 10.1038/s41592-021-01098-3
关键词
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资金
- European Research Council [COMP-MICR-CROW-MEM]
- NWO (Graduate Programme Advanced Materials) [022.005.006]
- Agence Nationale de la Recherche [ANR-17-CE11-0003]
- GENCI-CINES [A0060710138]
- European Commission via a Marie Sklodowska-Curie Actions individual fellowship [748895]
- Emil Aaltonen foundation
- Academy of Finland (Center of Excellence program) [307415]
- Sigrid Juselius Foundation
- Helsinki Institute of Life Science fellow program
- HFSP [RGP0059/2019]
- intramural research program of the NIDDK, NIH
- Czech Science Foundation [19-19561S]
- NWO
- EPSRC program [EP/P021123/1]
- Natural Sciences and Engineering Research Council (Canada)
- Compute Canada - Canada Foundation for Innovation
- Canada Research Chairs program
- Norwegian Research Council [251247, 288008]
- UNINETT SIGMA2 AS [NN4700K]
- University of Calgary
- EPSRC [EP/P021123/1] Funding Source: UKRI
- Marie Curie Actions (MSCA) [748895] Funding Source: Marie Curie Actions (MSCA)
The refined Martini 3 model offers improved interaction balance and expanded ability to include specific interactions, allowing for more accurate predictions of molecular packing and interactions. It has been successfully applied in a wide range of applications, demonstrating its versatility and effectiveness in biomolecular simulations.
The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 (http://cgmartini.nl), with an improved interaction balance, new bead types and expanded ability to include specific interactions representing, for example, hydrogen bonding and electronic polarizability. The updated model allows more accurate predictions of molecular packing and interactions in general, which is exemplified with a vast and diverse set of applications, ranging from oil/water partitioning and miscibility data to complex molecular systems, involving protein-protein and protein-lipid interactions and material science applications as ionic liquids and aedamers.
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