[gmx-users] Relative binding free energy from a neutral to a charged molecule

[Stefania Evoli]

Dear Users,

I’m trying to perform relative binding free energy calculations for the transformation from a neutral to a charged molecule. I know reading several articles that this kind of transformations are affected by artifacts due to the used effective electrostatic interaction function and associated parameters (e.g., size of the computational box). Screening the letterature I found different corrections for ions but nothing for charged molecules.

Can someone suggest me clear articles about that or help me to understand which kind of corrections should I use?

Thank you in advance for every kind of help.
Stefania

—
Dr. Stefania Evoli
Post-Doctoral Fellow
King Abdullah University of Science and Technology
Catalysis center - Bldg. 3, 4th floor, 4231–WS18
Thuwal, Kingdom of Saudi Arabia
stefania.evoli at kaust.edu.sa



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