Sylvain Lebreton

3 Questions 3 Answers 0 Followers

Questions related from Sylvain Lebreton

How to visualize electron density and molecular orbitals of small molecules using PSI4 and Avogadro or VMD?

I am a medicinal chemist with limited knowledge in ChemInformatics and need to visualize ESPs, molecular orbitals and ideally I would like to be able to compute and visualize the magnitude of...

28 March 2019 103 1 View

Where can I find a free molecule electrostatic potential (ESP) calculator?

Does anyone know of a free program to calculate ESP? MOLDEN seems to be only for academic use, GaussView requires purchasing a license, are there any other sources? I have been using IQmol...

07 July 2018 7,938 6 View

Achieving selectivity over other isoforms with charged aminoacid residue?

We are trying to optimize selectivity of a chemical series for one protein isoform over other isoforms, with ours having a unique charged amino-acid residue not present in other isoforms. Is...

23 June 2018 4,116 3 View