Futur Pape - En formation Saint Père
Joined July 2013
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Félix Aviat retweeted
We're hiring! 3 positions available (PhD & post-doc) in our group to investigate IDPs and dynamics in complex systems (from biological fluids to large enzymes) by high-resolution relaxometry. DM or email (see link in bio) if interested.
Félix Aviat retweeted
A little ashamed, but my first J Chem Educ article! Draw a molecule, predict its IR spectrum, and see which vibration corresponds to a line. The amazing part: all you need is a browser ir.cheminfo.org/ Credits:@kmjablonka @cheminfo doi.org/10.1021/acs.jchemed.… @epfl_chem_tweet
Félix Aviat retweeted
Announcing CACHE, a prospective computational hit finding competition. Select 100 compounds for the first target, LRRK2: CACHE will order and test them experimentally. All data will be public. Apply by Jan. 31st. bit.ly/3EiIVJC bit.ly/3obhyvm @thesgconline
Félix Aviat retweeted
The first competition will be free. Comp. chemists and AI experts, please retweet!
@JorgensenWL
@jmhernandez233
@daniel_reker
@janhjensen
@franknoeberlin
@jchodera
@tiwarylab
@A_Aspuru_Guzik
@olexandr
@RommieAmaro
@MoAlQuraishi
@wellingmax
@cwcoley
@wpwalters
@andreasBenderUK
Announcing CACHE, a prospective computational hit finding competition. Select 100 compounds for the first target, LRRK2: CACHE will order and test them experimentally. All data will be public. Apply by Jan. 31st. bit.ly/3EiIVJC bit.ly/3obhyvm @thesgconline
Félix Aviat retweeted
Nice!!! The original Tinker-HP paper @TINKERtoolsMD
is in the themed collection: Most popular 2018-2019 physical and theoretical chemistry articles from @ChemicalScience #compchem #HPC pubs.rsc.org/en/journals/ar
Félix Aviat retweeted
Twas the night before #SAMPL, and what do I find?
G4 is an awful molecule that refuses to bind.
Is my host-guest restraint a tad too tight?
Perhaps something with my water that's not quite right.
Maybe I need to revisit my binding pose?
Is it the force field? God only knows!(1/3)
Félix Aviat retweeted
#compchem Finally out in J. Chem. Phys.:"Velocity jump processes:an alternative to multi-timestep methods for faster and accurate molecular dynamics simulations" : a new route to accelerate MD using adaptive timesteping with the BOUNCE integrator aip.scitation.org/doi/full/1…
I am now using random Trump quotes as debugging flags.
Not sure this telework thing is going to end well.
Finally found a good source for state-of-the-art, up to date debugging flags. #ProductivityTips
en.wikiquote.org/wiki/Donald…
Félix Aviat retweeted
#compchem #HPC Just out @livecomsj : Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]. Improved algorithmics & AVX512 vectorization on the Joliot-Curie @Genci_fr machine. Nice collaboration with @intelhpc !!! dx.doi.org/10.33011/livecoms…
Félix Aviat retweeted
The 2019 Tinker meeting @TINKERtoolsMD will be held in Paris from july 18th to july 22. We are really excited to have a 3 days join Charmm/Tinker meeting with the Charmm community #compchem wiki.lct.jussieu.fr/workshop…
Félix Aviat retweeted
#compchem Extending the polarizable multipole-based AMOEBA: AMOEBA+, a fast & accurate model capturing liquid properties in MD simulations while remaining consistent with SAPT. Organic molecules & 1st water model. Accepted #JCTC @leucinw @jppiquem @prenbme dx.doi.org/10.1021/acs.jctc.…
Félix Aviat retweeted
#compchem Check out our lastest review, just out @ACSChemRev: Simulations of Ionic Liquids & Electrolytes Using Polarizable Force Fields. Joint effort with D. Betrov, O. Borodin, @alex_mackerell B .Roux, C. Schröder. dx.doi.org/10.1021/acs.chemr…
Félix Aviat retweeted
#compchem Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data dx.doi.org/10.1021/acs.jpcc.…
Félix Aviat retweeted
Dynamique moléculaire &champs de forces polarisables. Nouveaux intégrateurs à précision conservée offrant une accélération X 7 !!! Vers des simulations plus longues & précises sur des systèmes plus grands @Genci_fr @LCT_UMR7616 @Sorbonne_Univ_ @INC_CNRS dx.doi.org/10.1021/acs.jpcle…
