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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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In an earlier post, I lamented the modern difficulties in running old instances of Jmol, an example of an application program written in the Java programming language. When I wrote that, I had quite forgotten a treasure trove of links to old Java that I had collected in 1996-7 and then abandoned. Here I browse through a few of the things I found. The collection is at DOI: 10.14469/hpc/2657.

Published

As data repositories start to flourish, it is reasonable to ask questions such as what sort of chemistry can be found there and how can I find it? Here I give an updated[cite]10.1515/ci-2016-3-408[/cite] worked example of a digital repository search for chemical content and also pose an important issue for the chemistry domain.

Published

In 2016, the world heard that gravitational waves had been detected and now a third instance is reported. Given that the data associated with these detections are perhaps amongst the most important instances in recent times, I thought I might take a peek at how it was managed. The original report in 2016[cite]10.1103/PhysRevLett.116.061102[/cite] cited (Ref 116) data as DOI: 10.7935/K5MW2F23.

Published

Conformational polymorphism occurs when a compound crystallises in two polymorphs differing only in the relative orientations of flexible groups ( e.g. Ritonavir).[cite]10.1039/D1SC06074K[/cite] At the Beilstein conference, Ian Bruno mentioned another type; ** tautomeric polymorphism**, where a compound can crystallise in two forms differing in the position of acidic protons. Here I explore three such examples.

Published

Derek Lowe highlights a recent article[cite]10.1002/anie.201702626[/cite] postulating CH⋅⋅⋅π interactions in proteins. Here I report a quick check using the small molecule crystal structure database (CSD). The search query (DOI: 10.14469/hpc/2594) is shown below.

Published

As the Internet and its Web-components age, so early pages start to decay as technology moves on. A few posts ago, I talked about the maintenance of a relatively simple page first hosted some 21 years ago. In my notes on the curation, I wrote the phrase “ Less successful was the attempt to include buttons which could be used to annotate the structures with highlights.