Rowan

Blog

The latest posts from our newsletter, our looks at trends in drug discovery and materials science and how they interact with computation, and our scientific publications.

Solvent-Dependent Conformer Search

Solvent-Dependent Conformer Search

a good conformer is hard to find; clustering and the ReSCoSS workflow; Rowan's implementation, with some expert help; a demonstration on maraviroc
Feb 26, 2026 · Corin Wagen and Ari Wagen
How to Predict Protein–Ligand Binding Affinity

How to Predict Protein–Ligand Binding Affinity

A comparison of seven different approaches to predicting binding affinity.
Feb 13, 2026 · Corin Wagen
SAPT, Protein Preparation, and Starling-Based Microscopic pKa

SAPT, Protein Preparation, and Starling-Based Microscopic pKa

interaction energy decomposition w/ SAPT0 & a warning; making protein preparation more granular; catching forcefield errors earlier; microscopic pKa via Starling; internship applications now open
Feb 12, 2026 · Corin Wagen, Jonathon Vandezande, Ari Wagen, and Eli Mann
Credits FAQ

Credits FAQ

How credits work, why Rowan tracks usage with credits, and how these numbers translate into real-world workflows.
Feb 9, 2026 · Corin Wagen and Ari Wagen
Analogue Docking, Protein MD, Multiple Co-Folding Samples, Speed Estimates, and 2FA

Analogue Docking, Protein MD, Multiple Co-Folding Samples, Speed Estimates, and 2FA

docking analogues to a template; running MD on proteins w/o ligands; generating multiple structures with Boltz & Chai; runtime estimates & dispatch information; two-factor authentication; speedups
Jan 28, 2026 · Corin Wagen, Ari Wagen, and Spencer Schneider
Predicting Permeability for Small Molecules

Predicting Permeability for Small Molecules

why permeability matters; different experimental and computational approaches; Rowan’s supported methods; an example script
Jan 9, 2026 · Corin Wagen, Eli Mann, and Ari Wagen