Martini 3: a general purpose force field for coarse-grained molecular dynamics

0541666 - ÚOCHB 2022 RIV US eng J - Článek v odborném periodiku
Souza, P. C.T. - Alessandri, R. - Barnoud, J. - Thallmair, S. - Faustino, I. - Grünewald, F. - Patmanidis, I. - Abdizadeh, H. - Bruininks, B. M.H. - Wassenaar, T. A. - Kroon, P. C. - Melcr, J. - Nieto, V. - Corradi, V. - Khan, H. M. - Domański, J. - Javanainen, Matti - Martinez-Seara, Hector - Reuter, N. - Best, R. B. - Vattulainen, I. - Monticelli, L. - Periole, X. - Tieleman, D. P. - de Vries, A. H. - Marrink, S. J.
Martini 3: a general purpose force field for coarse-grained molecular dynamics.
Nature Methods. Roč. 18, č. 4 (2021), s. 382-388. ISSN 1548-7091. E-ISSN 1548-7105
Grant CEP: GA ČR(CZ) GA19-19561S
Institucionální podpora: RVO:61388963
Klíčová slova: molecular dynamics * coarse-grained model * simulations
Obor OECD: Physical chemistry
Impakt faktor: 47.990, rok: 2021
Způsob publikování: Omezený přístup
https://doi.org/10.1038/s41592-021-01098-3

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.
Trvalý link: http://hdl.handle.net/11104/0319198


Vědecká data: GitHub