Tags » Computational Chemistry

Our first dabble in #MedChem through #CompChem

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. 711 more words

Computational Chemistry

Kapasitas panas model Debye, Einstein dan Dulong-Petit dengan python dan scipy

Pada kesempatan kali ini, saya akan sedikit membahas kapasitas panas model Einstein, Debye, dan Dulong-Petit dengan menggunakan python dan scipy.  Kapasitas panas model Debye lebih mendekati kenyataan pada suhu rendah, karena pada fakatanya kapasitas panas pada zat padat berbanding lurus dengan suhu pangkat tiga. 277 more words

Numerical Analysis

My banana is bigger than yours, so it must be better

Finally, I put effort into writing something, not particularly on any calculations that could be published on some high-impact-factor-journals, or any ground-breaking discovery in computational chemistry (such as C2 has 4 bonds). 288 more words

Another Great Year at the Lab! 2017

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. 359 more words

Computational Chemistry

XVI Mexican Meeting on Phys.Chem.

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. 229 more words

Computational Chemistry

Utility of molecular simulation in constraining possible mechanisms of macroscopic phenomenon

Molecular mechanisms underpin macroscopic phenomenon that we observe, but inability to visualize microscopic events for determining the mechanisms involved precluded scientists from pinpointing the exact mechanistic details of a phenomenon. 386 more words

Structural Biology