"Learning high-dimensional reaction coordinates of fast-folding proteins using State Predictive Information Bottleneck and Bias Exchange Metadynamics". "The conformational space . describe accurately the unfolding processes of the studied proteins".

Kobe Bryant talks about his experience with metadynamics simulations

Today Andreas had his public PhD presentation. He showed how metadynamics can provide insights into the structure and dynamics in bimetallic CO2 hydrogenation catalysts. Congrats!

#HighlightOfTheWeek Video showing proton transfer in the active site of aspartyl tRNA synthetase. The video was obtained using QM/MM metadynamics simulations. #compchem.

Want to study rare events including quantum nuclei using path integrals AND metadynamics? Nothing easier, by using #ipi and #PLUMED.

Hot pics from our #BiophysicsWeek event,. Dialogues in the MIDST: Mapping the Protein Landscape with Metadynamics. Thank you to all attendees. We connected and we learned for a whole day! See you next year. 💞

Metadynmine and metadynminer3d - R packages for analysis of #metadynamics finally out in RJournal

Currently at #ACSFall2023 and will be presenting a poster on.1️⃣ Recently published alchemical metadynamics.2️⃣ Ensemble of expanded ensembles (preprint submitted yesterday!). Catch me tonight at Sci-Mix or tomorrow at COMP poster session if you’re interested! 🧵#compchem

RNA isn’t frozen art, it moves 🧬. Accelerated MD (REMD + metadynamics) 🚀 + Bayesian re-weighting with NMR/SAXS 🎯 turn those moves into high-fidelity ensembles. prime training data for generative models

Open position in my group: 1-year postdoc position working on predicting the chemical stability of drug molecules using xTB metadynamics (. A collaboration with Bayer and Janssen. Aug/Sept startdate. Contact: jhjensen@chem.ku.dk

I lectured an advanced sampling workshop covering methods like umbrella sampling, multiple walkers metadynamics, Hamiltonian replica exchange and replica exchange umbrella sampling. Check the videos for hands-on practices if you’re interested! #compchem

Daniel Sucerquia Gaviria, ganador mención de honor en Física premio Shizu y Yu Takeuchi por su tesis: Ab initio Metadynamics Determination of Temperature dependent Free Energy Landscape in Ultrasmall Silver Clusters. Recibe el diploma la prof. Olga Lucia López, directora de tesis

Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods. 1. Introducing Moltiverse: This novel protocol leverages enhanced sampling molecular dynamics, combining the extended adaptive biasing force (eABF) with metadynamics to efficiently explore molecular

Active Learning Meets Metadynamics: Automated Workflow for Reactive Machine Learning Potentials. 1. The paper introduces an automated workflow combining active learning (AL) and well-tempered metadynamics (WTMetaD) to enhance machine learning potentials (MLPs) in reaction

Kirill ⁦@filizolalab1⁩ is up today ⁦@BiophysicalSoc⁩ #BPS2024 . Go hear from him how he applies On-the-fly probability enhanced sampling (OPES) with metadynamics to identify molecular determinants of ligand-specific G protein activation mediated by mu-opioid receptor.

State Predictive Information Bottleneck neural network combined with bias exchange metadynamics, accelerates the sampling of protein folding. Learning and biasing 6 CVs simultaneously facilitates capturing unfolding events for chignolin and villin.

#compchem New preprint: Satellite Tobacco Mosaic Virus: Revealing Environmental Drivers of Capsid and Nucleocapsid Stability using High-Resolution Simulations. Large scale MD & metadynamics simulations of the complete STMV using the AMOEBA polarizable FF.

Shout-out to the @plumed_org folks who have been working on a gorgeous website, with everything you wanted to know on rare event sampling. Now featuring also a 🧑‍🚀 lecture on path integral metadynamics

Combining stochastic resetting with Metadynamics to speed-up molecular dynamics simulations