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Good read: State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects doi.org/10.1063/5.0131689

Good read: Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis doi.org/10.1002/jcc.27062

Good read; Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach doi.org/10.1021/acs.jctc.2c010

Good read: Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces doi.org/10.1063/5.0128358

RT @gagliardi8@twitter.com

Please join me thanking exiting Associate Editors of JCTC @JCIM_JCTC@twitter.com Jiali Gao Ursula Rothlisberger Bernie Schlegel. They did an amazing job and shaped JCTC over the years!

🐦🔗: twitter.com/gagliardi8/status/

Good read: Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm doi.org/10.1002/jcc.27054

Funding @ERC_Research@twitter.com (project EMC2), supercomputer time @Genci_fr@twitter.com @LCT_UMR7616@twitter.com

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Latest : ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. Important step for us towards MD polarizable simulations with Tinker-HP @TINKERtoolsMD@twitter.com. Great work by Igor Chollet. doi.org/10.48550/arXiv.2212.08

RT @AdrienSchahl@twitter.com

Christmas came earlier for me this year ! Here is a preprint of my latest work on β-Actin dynamics using AMOEBA and Tinker-Hp, in between @Matth_Chavent@twitter.com and @jppiquem@twitter.com Labs. Many thanks to Louis, Brandon @Romet_Jegou_lab@twitter.com, @prenbme@twitter.com, for their help in this journey. twitter.com/jppiquem/status/16

🐦🔗: twitter.com/AdrienSchahl/statu

Our last work in collaboration with
@piquemal@mastodon-pa.sorbonne-universite.fr lab , Pengyu Ren lab, and Antoine Jégou from Insitut Jacques Monod:

"𝛽-actin plasticity is modulated by coordinated actions of histidine 73 methylation, nucleotide type, and ions"

biorxiv.org/content/10.1101/20

We are going in a new direction using polarizable force field to understand how actin flexibility can be modulated by a Post Translation Modification the histamine 73 methylation as well as ions and nucleotide type.

A quick thread :

RT @Matth_Chavent@twitter.com

It is great to have this one out. It is a new direction for the lab only possible thank to the strong collaboration with @jppiquem@twitter.com and the use of @TINKERtoolsMD@twitter.com a quick thread 👇 twitter.com/jppiquem/status/16

🐦🔗: twitter.com/Matth_Chavent/stat

Work in collaboration with @AJEGOU_IJM@twitter.com. It includes large scale adaptive sampling MD simulations (polarizable AMOEBA force field). Funding: ITMOCancer of Aviesan "Mathematiques et Informatique" and EMC2
@ERC_Research@twitter.com. Thanks to @Genci_fr@twitter.com and @UMS_CALMIP@twitter.com for supercomputer time.

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Preprint: 𝛽-actin plasticity is modulated by coordinated actions of histidine 73 methylation, nucleotide type, and ions. Great work by @AdrienSchahl@twitter.com from a long collaboration with @Matth_Chavent@twitter.com. Big thanks @prenbme@twitter.com @misterwalker@twitter.com. @TINKERtoolsMD@twitter.com doi.org/10.1101/2022.12.16.520

Good read: ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs doi.org/10.1021/acs.jctc.2c009

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