We’ve expanded the scope of our research interests from quantum mechanical calculations to docking and MedChem for over a year now; it has been a very interesting ride and a very rich avenue of research to explore. Durbis Castillo has led -out of his own initiative- this project and today he presents us with a guest post on the nuances of his project.
Chemically actuating a molecule is a very cool thing to do and the Weak Link Approach (WLA) allows us to do precisely that through the reversible coordination of one or various organometallic centers to a longer ligand that opens or closes a macrocyclic cavity. All this leads to an allosteric effect so important in biological instances available in inorganic molecules.
2017 was a complicated year for various reasons here in Mexico (and some personal health issues) but nonetheless I’m very proud of the performance of everyone at the lab whose hard work and great skills keep pushing our research forward. Four new members joined the team and have presented their work at the national meeting for CompChem for the first time.
One of the most popular posts in this blog has to do with calculating Fukui indexes, however, when dealing with a large number of molecules, our described methodology can become cumbersome since it requires to manually extract the population analysis from two or three different output files and then performing the arithmetic on them separately with a spreadsheet or something.
We’ve covered some common errors when dealing with formatted checkpoint files (*.fchk) generated from Gaussian, specially when analyzed with the associated GaussView program. (see here and here for previous posts on the matter.) Prof.
A yearly tradition of this Comp.Chem. lab and many others throughout our nation is to attend the Mexican Meeting on Theoretical Physical Chemistry to share news, progress and also a few drinks and laughs. This year the RMFQT was held in Puebla and although unfortunately I was not able to attend this lab was proudly represented by its current members.
As we were hanging out recently, the idea came to us at the lab to create memes in order to summarize our work. We should be writing articles but hey, we needed the break, and so we shared them with each other in our last group meeting along with a good laugh. Here are some of the funniest ones.
Last Friday we had a new graduate student when our very own Marco Antonio Diaz defended his BSc thesis on the in silico design of drug carriers based on calix[n]arenes.
Recently, the journal ACS Central Science asked me to write a viewpoint for their First Reactions section about a research article by Prof. Alán Aspuru-Guzik from Harvard University on the evolution of the Fenna-Matthews-Olson (FMO) complex.
The compound shown below in figure 1 is listed by Aldrich as 4,5,6,7-tetrahydroindole, but is it really? To a hardcore organic chemist it is clear that this is not an indole but a pyrrole because
Mexico City took a hard earthquake just a couple of weeks after the southern part of the country had another and 32 years to the day after the big one back in 1985 (I was seven back then). If you wanna help this is a great place to do so. The Topos (Moles) Brigade is an elite rescue team that is taking out people from the rubble not just during this disaster but anywhere in the world where they’re needed.