I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed?

Partha Sarathi Sengupta @Dr_Partha_Sarathi_Sengupta

03 March 2017 1 6K Report

Please specify the methods for

1. Process to download protein from Internet.

2.Placement of drug molecule in proper place so that interaction can occur.

3. Selection of layer for ONIOM calculation.

4. Run the calculation.

Martin Klvana

0. Read how others do it (they do write about it; not directly to me, but in places that are visible to me), and emulate it.

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