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Free-Energy Perturbation
what FEP is and why it's useful; limitations of current methods; Rowan FEP, TMD, and public benchmarks; how to run FEP in Rowan; the dream of FEP "too…
Mar 4
•
Corin Wagen
,
Eli Mann
,
Ari Wagen
, and
Spencer Schneider
9
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Discussions
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
•
Corin Wagen
and
Ari Wagen
16
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…
Feb 12
•
Corin Wagen
,
Jonathon Vandezande
,
Ari Wagen
, and
Eli Mann
2
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…
Jan 28
•
Corin Wagen
,
Ari Wagen
, and
Spencer Schneider
6
Predicting Permeability for Small Molecules
why permeability matters; different experimental and computational approaches; Rowan’s supported methods; an example script
Jan 9
•
Corin Wagen
,
Eli Mann
, and
Ari Wagen
12
1
1
2025 in Review
The following is a lightly redacted version of the year-end letter we sent to our investors and friends of the company.
Jan 1
•
Corin Wagen
7
Making Rowan Even Easier To Use
easier sign-on; layered security with IP whitelists; clearer costs; solvent-aware conformer searching; interviews with onepot and bioArena
Dec 16, 2025
•
Ari Wagen
,
Spencer Schneider
, and
Corin Wagen
3
Conformer Deduplication, Clustering, and Analytics
deduplicating conformers with PRISM Pruner; Monte-Carlo-based conformer search; uploading conformer ensembles; clustering conformers to improve…
Nov 25, 2025
•
Corin Wagen
,
Ari Wagen
, and
Jonathon Vandezande
5
1
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