[AMBER] MD for covalent inhibitors

From: Ren Jinhong <renjinhong626.gmail.com>
Date: Thu, 12 Jan 2017 16:23:58 -0600


This is Jinhong Ren from UIC. Recently, I meet a problem about runing MD simulations with Amber14 on covalent complex. The inhibitor covalent bonded to Serine-OH. May I ask how to deal with this covalent inhibitor and that Serine? I mean, amber will add hydrogen automatically based on the amino acids. But actually this Serine hydroxy will bonded with ligand, don’t need to add Hydrogen any more to its oxygen.

Thanks a lot for your suggestion!

Jinhong Ren
University of Illinois at Chicago
900 S Ashland Ave, Chicago, IL, 606012
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Received on Thu Jan 12 2017 - 14:30:03 PST
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