jseco's blog

Parametrize new ligands for AMBER and CHARMM

      For those who need to parametrize new ligands, there is a new alternative VMD pluggin, named Paratool,  to do so. It works for both AMBER and CHARMM, but has been specially designed for the latter one.

Define contacts and binding site between a given ligand (x-ray or docking) and PDB file


     Sometimes, I've faced the problem to determine the number of contacts between protein residues and a given ligand (which may come from x-ray or docking results).
 

Hands-on tutorial & exercises of Gaussian


  Googling I found this webpage that could be useful for some people who might start using Gaussian (from very basic to more realistic and complicated cases).

    I only expected could be as useful as it were for me.

    The e-link is:

https://www.wiki.ed.ac.uk/display/EaStCHEMresearchwiki/Training


chemistry software for linux

       An excellent webpage with e-links to different programs / packages that have been specially designed for theoretical chemistry (QM, docking, chemoinformatics, crystallography...) classified as open-source, freeware, commercial or free for academics.

      Hihgly recommended if you are looking for a program for doing something but your budget is limited

 

       http://www.redbrick.dcu.ie/~noel/linux4chemistry/

 

How to run docking with rbdock and process results

 Here, a brief depiction on how to run docking with rbdock program:

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