My personal blog, focusing on issues of chemistry and metascience, unified by trying to answer the question "how can we make science better"?
Platform | Substack | Pricing | Only free issues | Publishes | Weekly |
---|---|---|---|---|---|
Issues | 82 | Subscribers | Read | cwagen.substack.com |
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This post assumes some knowledge of molecular dynamics and forcefields/molecular mechanics. For readers unfamiliar with these topics, Abhishaike Mahajan has a great guide to these topics on his blog.
Abhishaike Mahajan recently wrote an excellent piece on how generative ML in chemistry is bottlenecked by synthesis (disclaimer: I gave some comments on the piece, so I may be biased). One of the common reactions to this piece has been that...
I've been playing around with generating non-equilibrium conformations by molecular dynamics recently, and I've been thinking about how to best parse the outputs of a dynamics simulation. A technique I've seen quite often in the literature ...
Scientific software can be confusing, particularly when you're doing something that the software isn't primarily intended for. I often find myself wanting to run quick-and-dirty molecular dynamics simulations on small organic molecules, but...
The writers behind this newsletter.
☧, husband/father, computational/organic chemist
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