Published March 4, 2020
| Version 1.0
Dataset
Open
Files for Molecular Dynamics Simulation of COSAN
Authors/Creators
- 1. Institut de Ciencia de Materials de Barcelona, ICMAB-CSIC
Description
Topology file (.top), force field parameters file (.prm) and coordinate file (.pdb) for Molecular Dynamics Simulations of COSAN molecule compatible with CHARMM force field. Files based on the parameters reported in:
D.C. Malaspina, C. Viñas, F. Teixidor, J. Faraudo "Atomistic Simulations of COSAN: Amphiphiles without a Head-and-Tail Design Display “Head and Tail” Surfactant Behavior", Angewandte Chemie International Edition Vol 59(8), Pages 3088-3092 (2020)
Notes
This work was supported by the Generalitat de Catalunya (grant 2017SGR1720) and the Spanish Ministry of Economy and Competitiveness through grants RTI2018‐096273‐B‐I00, CTQ2016‐75150‐R and the "Severo Ochoa" Programme for Centres of Excellence in R&D (SEV‐2015‐0496) awarded to ICMAB. We thank the Spanish national supercomputing network (BSC‐RES) for the award of computer time at the Minotauro supercomputer. D. C. Malaspina is supported by the European Union's Horizon 2020 research and innovation programme under Marie Sklodowska‐Curie grant agreement No. 6655919.
Files
Files
(14.4 kB)
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md5:57ed14014d6c6dcee66c8b8efca27557
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3.6 kB | Download |
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md5:bc6777f4423f509af8c6d5b86da3478c
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2.8 kB | Download |
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md5:3563d05727f8c2b5c8071b5dd3ae53ea
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8.0 kB | Download |