[AMBER] ff12SB vs ff14SB for protein-ligand MD simulations?

From: yunshi11 . <yunshi09.gmail.com>
Date: Thu, 22 Oct 2015 11:10:07 +1000

Hello everyone,

I understand that both ff12SB and ff14SB are developed by Simmerling group.
While ff14SB is shown to improve side chain conformations (
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00255), I am not sure if
ff12SB does the same thing since I can't find a good paper on ff12SB except
(
http://www.jbsdonline.com/benchmark-amber-ff12sb-force-field-comparison-of-estimated-hairpin-loop-folding-stabilities-experiments-p18872.html
).

So is ff14SB a mere continuation of improvement of ff94 after ff12SB? Or
are ff14SB and ff12SB developed in different manners?

I believe both ff12SB and ff14SB are compatible with GAFF and Glycam_06j,
and hope to know which perform better in the simulation of protein-ligand
complex according to their development strategies (since there's no
extensive data or benchmark available).

Thanks for any suggestion.

Yun
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Received on Wed Oct 21 2015 - 18:30:02 PDT