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.

What to Do with a Pose

What to Do with a Pose

A few helpful ideas for further analysis or calculations to run.
Jul 15, 2026 · Corin Wagen
Well-Prepared Proteins and How to Use Them

Well-Prepared Proteins and How to Use Them

better protein preparation through ML; Gnina & covalent docking; MM/GBSA refinement; fast MD and more trajectory analysis; synthetic RBFE intermediates; resubmitting FEP graphs without rerunning legs
Jul 9, 2026 · Ari Wagen, Nick Casetti, Zachary Fried, Corin Wagen, Ishaan Ganti, and Elias Mann
Symmetry, X-Ray Diffraction (XRD), Band Structures, and Elastic Tensors

Symmetry, X-Ray Diffraction (XRD), Band Structures, and Elastic Tensors

symmetry and asymmetry; reflections on X-rays; structure, both electronic and crystalline; stressing crystals
Jun 23, 2026 · Jonathon Vandezande and Raphael Stone
openconf and other Open-Source Projects

openconf and other Open-Source Projects

enabling & being enabled by open science; lacunæ in open-source conformer generators; a fast Monte Carlo–powered solution; macrocycles; obtaining topologies from 3D coordinates; fast Butina splitting
Jun 17, 2026 · Corin Wagen, Nick Casetti, Jonathon Vandezande, and Eli Mann
OpenFold3 and Co-Folding with Templates

OpenFold3 and Co-Folding with Templates

a new and different co-folding model; co-folding conditioned with user-specified templates; protein structure overlays; support for the mmCIF file format
Jun 1, 2026 · Ari Wagen
Quantum ESPRESSO & Academic FEP Access

Quantum ESPRESSO & Academic FEP Access

why one should run plane-wave DFT; how to configure and run Quantum ESPRESSO in Rowan; a graphitic case study; FEP now available for academic groups; a fast way to do Butina splitting on big datasets
May 28, 2026 · Jonathon Vandezande and Raphael Stone