Tags » Molecular Dynamics

Molecular dynamics and Maestro

Computational drug discovery is a highly specialized field in medicinal chemistry which itself is highly specialized. Many types of chemists and biologists who themselves are highly specialized can be medicinal chemists. 439 more words


nvidia gtc 2014

Was a superlative conference this year once again in San Jose. Jen-Hsun Huang never fails to deliver in his rousing keynotes, this year announcing the exciting prospect of Nvlink and Pascal with superior I/O bandwidth, … 109 more words

High Performance Computing

Excited-state proton transfer in solvated 7-azaindole

Nawee Kungwan (Chiang Mai University) and I have been collabrating in the last years to understand how excited-state proton transfer takes place when a molecule is place in solvent. 125 more words

Quantum Chemistry

Prions - From Dr. Jekyll to being Mr. Hyde

The Cellular Prion Protein (PrPc) like Dr. Jekyll converts into PrPSc , a fatal conformational form, like Mr. Hyde, and is responsible for a variety of neurodegenrative disorders. 439 more words

Structural Biology

New paper in Computational and Theoretical Chemistry

I always get very happy to have a new paper out there! I find it exciting but most of all liberating since it makes you feel like your work is going somewhere but most of all that it is making its way ‘out there’; there is a strong feeling of validation, I guess. 300 more words

Computational Chemistry