#Compchem

A thread of Taylor Swift as #compchem books. Inspired by @stuartcantrill and @itsafronomics. #chemtwitter 1. Quantum ChemistrySzabo and Ostlund 2. Molecular Modeling BasicsJan Jensen 3. Density-Functional Theory of Atoms and

Honest question: how many of the rushed papers for #COVID19 drug predictions have led to experimental testing and subsequent promise? I've heard the "reason" that docking-only and AI-only papers are

Chaya Stern, PhD

(1/14) Really excited to finally share our work on fragmenting molecules for quantum chemistry torsion scanshttps://www.biorxiv.org/content/10.1101/2020.08.27.270934v1. QC torsion scans are used in many force fields as target data to fit