# pka (blogs) — RSS Amplifier

Recent posts from the 1 feeds in the RSS Amplifier directory that cover pka.

Page: <https://rssamplifier.com/topics/pka/blogs>  
Feed: <https://rssamplifier.com/topics/pka/blogs.md>

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## [Phonons](https://rowansci.substack.com/p/phonons)

_2026-08-18 · Raphael Stone · Rowan Newsletter_

band structures and density of states; material waves; sound, light, and heat

## [Performance Optimization](https://rowansci.substack.com/p/performance-optimization)

_2026-08-10 · Corin Wagen · Rowan Newsletter_

or, how to get more Rowan for your dollar

## [LogP, API Key Budgets, and a User Survey](https://rowansci.substack.com/p/logp-api-key-budgets-and-a-user-survey)

_2026-08-05 · Nick Casetti · Rowan Newsletter_

the golden mean of logP; three approaches to predicting logP; API key budgets for low-trust delegation; a user survey and some blog posts

## [NMR Spectroscopy](https://rowansci.substack.com/p/nmr-spectroscopy)

_2026-07-23 · Corin Wagen · Rowan Newsletter_

the importance of NMR spectroscopy; the languorousness typical of state-of-the-art methods; MagNET, a new model, and its Rowan workflow; testimonials and case studies; new agent benchmarks

## [Automating Transition-State Search](https://rowansci.substack.com/p/automating-transition-state-search)

_2026-07-20 · Jonathon Vandezande · Rowan Newsletter_

strings and bands; interpolating between states; searching for transitions; confirmation; Vicena integration; recent blogs

## [Well-Prepared Proteins and How to Use Them](https://rowansci.substack.com/p/well-prepared-proteins-and-how-to)

_2026-07-09 · Ari Wagen · Rowan Newsletter_

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

## [Symmetry, X-Ray Diffraction (XRD), Band Structures, and Elastic Tensors](https://rowansci.substack.com/p/symmetry-x-ray-diffraction-xrd-band)

_2026-06-23 · Jonathon Vandezande · Rowan Newsletter_

symmetry and asymmetry; reflections on X-rays; structure, both electronic and crystalline; stressing crystals

## [openconf and other Open-Source Projects](https://rowansci.substack.com/p/openconf-and-other-open-source-projects)

_2026-06-17 · Corin Wagen · Rowan Newsletter_

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

## [OpenFold3 and Co-Folding with Templates](https://rowansci.substack.com/p/openfold3-and-co-folding-with-templates)

_2026-06-01 · Ari Wagen · Rowan Newsletter_

a new and different co-folding model; co-folding conditioned with user-specified templates; protein structure overlays; support for the mmCIF file format

## [Point a Domain, Start a Pit (Sponsored)](https://crawlproof.com/a/R88x1uIbpYXy)

_2026-06-01 · **Sponsored**_

Point any domain to a blacked-out, poison-green coming-soon page with an email waitlist.

## [Quantum ESPRESSO & Academic FEP Access](https://rowansci.substack.com/p/quantum-espresso-and-academic-fep)

_2026-05-28 · Jonathon Vandezande · Rowan Newsletter_

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