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Good read: State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects

Good read: Realization of the structural fluctuation of biomolecules in solution: Generalized Langevin mode analysis

Good read; Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach

Good read: Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces


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


Good read: Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm

Funding (project EMC2), supercomputer time

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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 Great work by Igor Chollet.


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 and Labs. Many thanks to Louis, Brandon,, for their help in this journey.


Our last work in collaboration with 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"

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 :


It is great to have this one out. It is a new direction for the lab only possible thank to the strong collaboration with and the use of a quick thread 👇


Work in collaboration with It includes large scale adaptive sampling MD simulations (polarizable AMOEBA force field). Funding: ITMOCancer of Aviesan "Mathematiques et Informatique" and EMC2 Thanks to and 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 from a long collaboration with Big thanks

Good read: ipie: A Python-Based Auxiliary-Field Quantum Monte Carlo Program with Flexibility and Efficiency on CPUs and GPUs

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