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Author: Subject: Physical Chemistry Software
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[*] posted on 16-4-2013 at 09:34
Physical Chemistry Software

Hey all.
I'm wondering if anyone has preferences for molecular modeling software. I have a molecule that I want to look at the energies of a specific conformation.

I am also wondering if there is a program that can interact with PyMOL to look at certain binding pockets of proteins and their respective ligands and look at these energies of conformation.

Any pointers would be appreciated.

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[*] posted on 16-4-2013 at 13:12

i use the one from the EPA it let you build organic molecules and predict the approximate physical properties...i cant find the exact name but its on the EPA website...
TEST is anothor one for toxicity and DEREK

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[*] posted on 16-4-2013 at 14:03

Few days ago I was invited to test a free trial of the packages MOE and PSILO. I'm not working computational right now but maybe those could be useful for you.

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