[AMBER] How to place oxygen molecules in tunnels of protein to calculate PMF

From: Muhammad tariq <tariqchemist112.gmail.com>
Date: Mon, 21 Sep 2020 17:00:21 +0500

       I have applied md simulations on my protein system and identified
the tunnels inside the system for the entry of oxygen molecules using
caver_3.0. I want to calculate the PMF for the transport of oxygen along
the tunnels. Can someone tell me how to populate these tunnels with oxygen
molecules to calculate to PMF? Thanks in advance for your help.

Muhammad Tariq,
Junior research fellow at
HEJ Research institute of chemistry,
International center for chemical and biological sciences,
University of Karachi, Pakistan.
AMBER mailing list
Received on Mon Sep 21 2020 - 05:30:02 PDT
Custom Search