Do you want to work at the interface of molecular simulations, structural biology experiments and #AI? Come to Paris for a PhD at @institutpasteur. 1 PhD position is available in our lab funded by @ERC_Research. Please repost!! #compchem#compbio Info 👇 https://t.co/8nGFyirHSt
Cool new feature in PLUMED-NEST. You can quickly find out all the @plumed_org input files that use specific actions, like METAD, and learn from real-life examples. Thanks Gareth Tribello! Try it out here: https://t.co/En9YQyGb1A
Tired of the usual online cooking classes? Check out the new PLUMED Masterclass: a series of virtual and interactive lectures on @zoom_us focused on basic and advanced topics in #moleculardynamics#compchem#OpenSource. Places are limited! Register now:
https://t.co/VIVOhfO7av
Vintage PLUMED input files from the 2015 Parallel Bias Metadynamics paper by @BonomiMax and @JimPfaendtner now available on PLUMED-NEST
https://t.co/pWSYrl1aV1
Very proud of this work led by @AvedaSci@eliasndaru and @alisa_garaeva with fantastic collaborators @CPaulino_@BonomiMax, Dirk Slotboom, and Christof Grewer. We use modeling, cryo-EM, synthetic chemistry, and functional assays to characterize ASCT2
https://t.co/fgCvq8W8id
We just published a new paper on JCP with Roberto Car! We use the new #EnvironmentSimilarity CV in #PLUMED to study the phase equilibrium of ice and water. All input files available in #plumednest. Raising the bar for accurate free energies of solids! https://t.co/IvGlFMC3pw
We just published a new paper on JCP with Roberto Car! We use the new #EnvironmentSimilarity CV in #PLUMED to study the phase equilibrium of ice and water. All input files available in #plumednest. Raising the bar for accurate free energies of solids! https://t.co/IvGlFMC3pw
Our new preprint on k_off calculation of a ligand inside a receptor using frequency-adaptive MetaD is out on @biorxiv_biophys !
And the input files are on #plumednest egg 20.005!
#compchem
https://t.co/2aauL1lPdw
A good reason to remind us all of a common misconception of the folding funnel: The narrowing of the funnel towards the native state doesn't imply some sort of "guiding"; rather the opposite. This commentary by Martin Karplus is worth reading: https://t.co/0wzjNFcIJL
Something fun: We show that you can use enhanced sampling techniques to mimic a vibrational nonequilibrium and study its impact on chemical reactions.
https://t.co/N6h2RNPlvs
Only off-the-shelf software required + inputs are available through @PlumedN https://t.co/pacGCSB7Hy