Files for Molecular Dynamics Simulation of COSAN
DOI10.5281/zenodo.3696800Zenodo3696800MaRDI QIDQ6697553FDOQ6697553
Dataset published at Zenodo repository.
David Malaspina, Jordi Faraudo
Publication date: 4 March 2020
Copyright license: Creative Commons Attribution 4.0 International
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. Vias, F. Teixidor, J. FaraudoAtomistic Simulations of COSAN: Amphiphiles without a Head-and-Tail Design Display Head and Tail Surfactant Behavior, Angewandte Chemie International Edition Vol 59(8),Pages3088-3092 (2020) DOI:10.1002/anie.201913257
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