Tuesday, April 1, 2014

Computational Chemistry Highlights: March issue

The March issue of Computational Chemistry Highlights is out.

CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here.

Table of content for this issue features contributions from CCH editors David Bowler, Esteban Vohringer-Martinez, François-Xavier Coudert, Mario Barbatti, Jan Jensen and Steven Bachrach:

Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+







Saturday, January 25, 2014

Protein unfolding at high temperature happens because of entropy


Here is a video in which I use Molecular Workbench to illustrate protein unfolding.  I then go on to explain how conformational entropy contributes to the spontaneous unfolding with increasing temperature. The videos are part of a series that I am working on.


This work is licensed under a Creative Commons Attribution 4.0 International License.

Wednesday, January 15, 2014

ChemTube3D goes inorganic on the iPad

Two exciting developments over at on of my favorite chemistry sites: ChemTube3D.  They have switched to JSmol so that it now works on iOS devises and doesn't require you to Java-enable your browser.

Furthermore, they have greatly expanded their inorganic chemistry section with interactive versions of figures from an inorganic chemistry textbook.