I'm excited to be working with @mdanalysis.bsky.social and westpa.github.io/westpa/ as part of Google Summer of Code 2025. I aim to integrate MDAnalysis streaming with weighted ensemble simulations, enabling on-the-fly analysis of WE simulations.
To find out more, follow my blog: jpkrowe.github.io
29.05.2025 14:52 — 👍 0 🔁 0 💬 0 📌 0
Big thanks to the team who worked on this paper: Sabrina Shen, Amadeus Alcântara, Munir Skaf, Daniele Dini, Nicholas Harrison, Ulrich Hansen, Markus J. Buehler and Richie Abel.
08.04.2025 14:58 — 👍 0 🔁 0 💬 0 📌 0
Excited to share our new review paper in Progress in Materials Science, where we discuss how recent computational and experimental advances can be combined to unravel bones' multiscale mechanical behaviour.
08.04.2025 14:58 — 👍 0 🔁 0 💬 1 📌 0
Integrating computational and experimental advances in bone multiscale mechanics
Decades of bone research have revealed the intricate hierarchical structures in bone, from the nanoscale building blocks of collagen and mineral to th…
Bone is an incredibly complex hierarchical material that balances strength and toughness across many scales, from the nanoscale to the macroscale. Yet, despite its critical role in our health, many mysteries remain about how its intricate structure governs function and dysfunction.
08.04.2025 14:57 — 👍 0 🔁 0 💬 1 📌 0
The Thomas Young Centre (TYC) is a dynamic and interdisciplinary alliance of London researchers operating at the forefront of science to address the challenges of society and industry through the theory and simulation of materials and molecules
Centre of Excellence for Computational Biomolecular Research
https://sam-lab.net
Computational chemist, physicist, material scientist? Who knows...
Asst Prof in Simulation of Energy Materials at the University of Cambridge (Chemistry)
Formerly Environmental Fellow @harvard.edu
PhD student at MPINAT. Microtubules and coarse grained simulations.
PhD student @ #FUBerlin and MSCA fellow @ #TracktheTwinQD
// prev: physics @ #iisermohali.
https://jayashreenarayan.github.io/
the Open Molecular Software Foundation is dedicated to the creation and implementation of the latest and greatest open comp.chem software.
https://westpa.github.io
Open-source, highly scalable software for running weighted ensemble simulations with any dynamics engine, including MD (e.g., Amber, OpenMM) and systems biology engines (BioNetGen). We are part of the @omsf.bsky.social consortium.
Computational biophysics and other amenities...
"More thinking and less pipetting"
Drugging intrinsically disordered proteins
CEO/CSO/Co-Founder, Bind Research
PI, eXtreme Dynamics & Therapeutics Lab, UCL
(she/her)
Official profile of the ESB Congress, the annual congress of the European Society of Biomechanics.
Join us for ESB 2025 at ETH Zürich!
6-9 July 2025
https://esbiomech2025.org/
Professor @pittchem.bsky.social. Computational biophysicist, leading @westpasoftware.bsky.social development for weighted ensemble rare-event sampling, Amber force field developer.
Molecular modeling, simulations, metadynamics, machine learning
Head of Computational Structural Biology Lab @pasteur.fr. ERC-CoG 2022. Research Director DR2 @cnrs.bsky.social. Founder/developer @plumed.org
Full professor at SISSA, msb.sissa.it group | Group leader @bussilab.org | Founder and developer @plumed.org
Italian in Switzerland, @lab_COSMO PI. Husband of one, father of three. Increasing the entropy of the universe since 1982.
Skier (good), Climber (mediocre), Scientist (for work) @nanophononics on the other platform
Associate professor in computational chemistry at the University of Amsterdam. Scientific director of the AI4Science Lab @UvA.
Computational biophysicist, et al. Opinions expressed are my own.
Also @giorginolab@mstdn.science on Mastodon.
