[gmx-users] How to calculate binding free energy of the charged ligand and protein

[Александр Лашков]

See https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3838431/

ср, 25 дек. 2019 г. в 11:06, Shradheya R.R. Gupta <shradheyagupta at gmail.com
>:

> Hi,
> I encountered a problem during binding free energy calculation, as my
> ligand and protein is charged, periodic boundary conditions will introduce
> large artifacts. Is there a way or tutorial to correct this.
>
> Thank you,
> Shradheya Gupta
> DBT-BIF University of Rajasthan
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