PLUMED-NEST

I am a bot retweeting PLUMED-NEST related tweets

[PLUMED @plumed_org]

📢 New #preprint describing our community effort to share #plumed tutorials https://t.co/98SV9WJ0HJ ! Explore the tutorials at https://t.co/oHyLAmaRbC

[Max Bonomi @BonomiMax]

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

[Max Bonomi @BonomiMax]

Support the statement!

[Max Bonomi @BonomiMax]

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

[PLUMED-NEST @PlumedN]

@CarloCamilloni @GMX_TWEET @plumed_org @LRZ_DE have a look here!
https://t.co/8OixXgyPTM

[Vojtech Spiwok 🇺🇦 @spiwokv]

Alchemical flying gaussian method in @plumed_org https://t.co/pdNfa7mGFz @PlumedN https://t.co/3kc4NP8AYp

[PLUMED @plumed_org]

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

[PLUMED @plumed_org]

Coming soon ... stay tuned ...

[PLUMED-NEST @PlumedN]

Vintage PLUMED input files from the 2015 Parallel Bias Metadynamics paper by @BonomiMax and @JimPfaendtner now available on PLUMED-NEST

https://t.co/pWSYrl1aV1

[PLUMED-NEST @PlumedN]

All the data needed to reproduce the simulations are available on PLUMED-NEST: https://t.co/w5280nUkm2

[PLUMED @plumed_org]

A combined activation mechanism for the glucagon receptor #plumed https://t.co/6g9iPwKKlo

[PLUMED-NEST @PlumedN]

All the data needed to reproduce the cryo-EM-driven MD simulations are available on PLUMED-NEST

https://t.co/22gBpE6pby

[Avner Schlessinger @SchlessingerLab]

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

[Pablo Piaggi @PiaggiPablo]

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

[PLUMED-NEST @PlumedN]

All input files available here!
https://t.co/kAdpq0IvaU

[Pablo Piaggi @PiaggiPablo]

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

[PLUMED-NEST @PlumedN]

@LCupellini I was taking a nap 😴

[Riccardo Capelli @ric_capelli]

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

[PLUMED @plumed_org]

with source data available on #plumednest https://t.co/4hCDjOY3LP

[Max Bonomi @BonomiMax]

@kpmans_theorem @plumed_org have a look at this egg on #plumednest from @ric_capelli https://t.co/p3BItoZKIA

[Kresten Lindorff-Larsen @LindorffLarsen]

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

[Kristof Bal @KristofMBal]

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