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A year ago I thought I'd probably publish seven papers in 2017:Accepted1. Protein structure refinement using a quantum mechanics-based chemical shielding predictor2. Prediction of pKa values for drug-like molecules using semiempirical quantum chemical methodsProbable3....
In January I wrote about the papers I plan to publish and made this list:Accepted1. Protein structure refinement using a quantum mechanics-based chemical shielding predictor2. Prediction of pKa values for drug-like molecules using semiempirical quantum...
Disclaimer: These are preliminary results and may contain errorsThe code I used in my previous pKa prediction paper had some limitations that I have now mostly removed: The setup of protonation states is automated and includes acids like acetic acid and phenol,...
Our latest paper has just appeared in the Journal of Physical Chemistry A.  If you don't have access to this journal you can find a free version of an earlier draft here. It's ultimately related to making better drugs so first some background.BackgroundDesigning...
Art Winter tweeted this paper by Morten Jrgensen and co-workers last year and I decided to see if semi-empirical methods could help here.  The paper uses Chemdraws chemical shift predictor to predict where a bromine atom will be added to a heteroaromatic...
A year ago I thought I'd probably publish three papers in 2016:Listed as probable in 20161. Benchmarking of PM6 and DFTB3 for barrier heights computed using enzyme active site models.2. pKa prediction using PM6 - part 13. Protein structure refinement using...
I have been remiss in posting reviews of my papers. I submitted the paper to Journal of Physical Chemistry A on November 2, 2016, received first round of reviews November 29, and second round of reviews December 12.  The paper was accepted January 5, 2017...