Ilavarasan Vickraman

2 Questions 4 Answers 0 Followers

Questions related from Ilavarasan Vickraman

Basis set and input instruction to calculate HOMO and LUMO using Orca for Imidazolium based organic salts?

Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...

10 August 2024 5,389 7 View

Can anyone kindly help me to overcome the problem of docking organometallic complex with a protein in autodock vina?

As I am trying to dock protein with an organometallic ligand in autodock Vina, I'm getting some errors. So can someone guide me on how to assign a partial charge to a metal center and how to dock...

13 March 2022 5,128 1 View