This paper is now accepted at JPC Letters! pubs.acs.org/doi/10.1021/... @unisyscat.bsky.social @tuberlin.bsky.social #compchem

Tour with my research group yesterday at the Natural History Museum in Berlin! With T. rex skull in the back! @farzinsohraby.bsky.social

We also observe that the main bottleneck for ligand binding can shift between two states with different bottleneck widths, a feature which can be exploited to modulate the access of small molecules to the catalytic site of [NiFe] hydrogenases. (3/3)

We observe path symmetry for binding and unbinding, and we propose the used of the pathway probabilities presented as a benchmark for enhanced sampling methods which investigate protein-ligand binding. (2/3)

New manuscript from my group! @farzinsohraby.bsky.social and I investigated H2 binding to / unbinding from [NiFe] hydrogenases using unbiased MD simulations. (1/3) @unisyscat.bsky.social @tuberlin.bsky.social #compchem doi.org/10.26434/che...

Lunch with my group today to say goodbye to Laura (off to a PhD in Belgium) and to welcome Chiara and Philipp!

New year, new paper! Our paper presenting PathInHydro, a set of machine learning models to identify unbinding paths for gas molecules in [NiFe] hydrogenases, is now out in JCIM! #compchem pubs.acs.org/doi/10.1021/...

We are seeking to hire a lab tech, this is an HHMI funded position, please share the job posting: hhmi.wd1.myworkdayjobs.com/en-US/Extern...

The CECAM workshop "Predicting and understanding drug-target binding kinetics via molecular simulations", organized by @herrflow.bsky.social, @rebecca-wade.bsky.social, Giovanni Bottegoni and me, ended last Wednesday.