From: Pratik Narain Srivastava (pratik.narain_at_gmail.com)
Date: Tue Jun 23 2020 - 09:56:45 CDT
It's all there in the user guide and tutorials. For additional help, you
can email me.
On Tue, Jun 23, 2020, 7:20 PM Raman Preet Singh <ramanpreetsingh_at_hotmail.com>
> Dear All,
> I am looking to simulate an enzyme-inhibitor complex. PDB contains a
> structure of enzyme+cofactor+inhibitor. I would like to replace the
> inhibitor in the PDB crystal structure with my inhibitor molecule and
> perform MD.
> I have performed docking using AutoDock Vina and would now like to perform
> MD of the complex (enzyme+cofactor+my inhibitor). Is there any step by step
> tutorial available to perform the following steps:
> 1. parameterize the cofactor and my inhibitor
> 2. combine the cofactor and inhibitor with the enzyme
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