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Computational Chemistry · 1M ago

Stability of Unnatural DNA – @PCCP #CompChem

As is the case of proteins, the functioning of DNA is highly dependent on its 3D structure and not just only on its sequence but the difference is that protein tertiary structure has an enor...
Computational Chemistry · 1M ago

I’m putting a new blog out there

As if I didn’t have enough things to do I’m launching a new blog inspired by the #365papers hashtag on Twitter and the naturalproductman.wordpress.com blog. In it I’ll hopefully list, write ...
Computational Chemistry · 2M ago

Unnatural DNA and Synthetic Biology

Ever since I read the highly praised article by Floyd Romesberg in Nature back in 2013 I got really interested in synthetic biology. In said article, an unnatural base pair (UBP) was not onl...
Computational Chemistry · 2M ago

Grimme’s Dispersion DFT-D3 in Gaussian #CompChem

I was just asked if it is possible to perform DFT-D3 calculations in Gaussian and my first answer was to use the following  keyword: EmpiricalDispersion=GD3 which is available in G16 and G09...
Computational Chemistry · 3M ago

Is #OpenAccess a first world problem?

The goal of any scientist is to generate new knowledge and then it would be a fair assumption that most scientists are inclined to share that knowledge with as many people as possible in a n...
Computational Chemistry · 3M ago

Women in #CompChem and the rest of STEM

In the past I’ve avoided this topic for various reasons. First, because I strongly believe that focusing on labels perpetuates them, and as scientists, we should always rise above them, for ...
Computational Chemistry · 5M ago

Annual state of the Research Group

Like everybody else, we are doing a brief recount of the achievements of this lab during 2016 if for no better reason because it helps me map my annual report. We published seven articles: A...
Computational Chemistry · 5M ago

Finite Element(s) Chemistry

(Ah! Mathematicians, did you see what I did there?) There are a number of appalling videos on line in which iPhones are destroyed by various means. From a chemist standpoint, the reason why ...
Computational Chemistry · 6M ago

Mexican Phys.Chem. Meeting XVth edition

For the fifth year in a row my research group has participated in this traditional meeting on theoretical and computational chemistry, now at the beautiful city of Merida in southeastern Mex...
Computational Chemistry · 6M ago

Tribology – New paper in JPC A

Tribology isn’t exactly an area with which us chemists are most familiar, yet chemistry has a great impact on this branch of physics of high industrial importance. Tribology is basically the...