MD Simulations and Force Field development

56A_cht — new GROMACS force field for simulations chitin, chitosan and its N-substituted derivatives.

Naumov, V.S. & Ignatov, S.K. Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives  // J Mol Model (2017) 23: 244. https://doi.org/10.1007/s00894-017-3421-x

OPLSAA_PLAFF3 — GROMACS force field for PolyLactide simulations, files were prepared according to McAliley 2011 (dx.doi.org/10.1021/ct200251x).

 

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