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.

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
How to Simulate Materials with DFT

How to Simulate Materials with DFT

An introduction to plane-wave DFT for chemists: pseudopotentials, energy cutoffs, k-points, smearing, and what to watch out for.
May 28, 2026 · Raphael Stone