VSTC3 2021 — 3rd Virtual Theoretical Summer Conference (Canadian Association of Theoretical Chemists); LAWS speed talk

The 3rd Virtual Theoretical Summer Conference (VSTC3) was held virtually the week of July 19–23, 2021 (short daily sessions, coast-to-coast), organized under the auspices of the Canadian Association of Theoretical Chemists (CATC). Official VSTC3 program (CATC: Virtual Symposium on Theoretical and Computational Chemistry in Canada, 2021)

I gave a speed talk (Session 1) on our method LAWS: Local Alignment for Water Sites—a way to track crystallographic water in molecular dynamics using local geometry rather than a single global alignment to the crystal structure.

Abstract (from the program): Water is an essential part of biological machinery: it shapes protein structure and dynamics through the hydrophobic effect, polar interactions, and hydrogen bonding. High-resolution X-ray experiments locate crystallographic water sites (CWS) around the protein; MD of crystals can be benchmarked against them. Conventional CWS tracking uses a global fit to the crystal and can be inaccurate for flexible motion. We introduced local alignment for water sites (LAWS), inspired by multilateration, that uses protein–water contact distances to follow each site, compares local water density to bulk, and quantifies how local perturbations affect CWS. On a 1-µs single-unit-cell protein crystal, ~80% of CWS were recovered within 1.4 Å with LAWS versus ~70% with global alignment; preserved sites correlate with experimental B-factors.

Related paper: LAWS in Biophysical Journal.