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RESP charges calculation using Psikit (Psi4 + RdKit)

13 September 2021 | python psikit Psi4 RdKit molecular dynamics MD ligand parameterization ligand setup

Restrained electrostatic potential atomic partial (RESP) charges calculation is nowadays a common practice to prepare ligands for MD simulations. Read more

Learning Python

18 June 2021 | Python Learning Courses

As a course instructor of python, when the course arrives to the end is usual that some students ask me about extra resources to further develop their skills in python Read more

Automatic Protein-Ligand interaction analysis

27 May 2021 | PLIP python file parsing XML python parsing protein-ligand interactions interactions analysis

The new release of PLIP, one of the most useful and complete tools to analyze protein-ligand interactions has been recently published in Nucleic Acids Research Read more

Simple web/blog creation for beginners

03 May 2021 | Web-Creation Blog-Creation Github-Pages Beginners Html Css Bootstrap Jekyll

I guess it’s done!!. The web page is fully working in a way that I like it (it can be improved in several ways, and maybe I do it in the future, but not now). Read more

Hello world!

21 April 2021 | First_Post Hello_world

I just finished (well… created, because right now it is under construction) my personal webpage!!. I had the idea of making a personal webpage since time ago. Read more