Jean-Philip Piquemal @piquemal@mastodon-pa.sorbonne-universite.fr

#HPC #supercomputing Intel Announces it is Ending Traditional HPC Platforms https://www.servethehome.com/intel-announces-it-is-ending-traditional-hpc-platforms/

#compchem Good read: EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules https://doi.org/10.1002/jcc.27088

#compchem Good read: Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties? https://doi.org/10.1021/acs.jctc.2c01212

#compchem Paper alert 🚨in JCTC : Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Great work by
Thomas Plé introducing the Quantum-HP platform, part of Tinker-HP. https://doi.org/10.1021/acs.jctc.2c01233

#compchem (and more), Good read: 2021 JCP Emerging Investigator Special Collection. https://doi.org/10.1063/5.0143234

#compchem Good read: Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory. https://doi.org/10.1021/acs.jctc.2c00996

We have 2 open #compchem PhD positions on the #PHYMOL project. Check them out: http://phymol.eu

#compchem Just out in #jpclett
(#OpenAccess ) : Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate DFT. Introducing the DNN-MBDQ model including quadrupole corrections. Great work by
@PierPoier@twitter.com
https://doi.org/10.1021/acs.jpclett.2c03722

#compchem Good read: Ligand Gaussian Accelerated Molecular Dynamics 2 (LiGaMD2): Improved Calculations of Ligand Binding Thermodynamics and Kinetics with Closed Protein Pocket https://doi.org/10.1021/acs.jctc.2c01194

#compchem #quantumcomputing Good read: Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry https://doi.org/10.1021/acs.jctc.2c00807

#compchem Good read: Learning pair potentials using differentiable simulations https://doi.org/10.1063/5.0126475

#compchem Good read: Phase diagrams—Why they matter and how to predict them https://doi.org/10.1063/5.0131028

#compchem🚨#preprint🚨:Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties & long-range effects. Great work by @Thomas__Ple@twitter.com introducing the hybrid physically-driven #machinelearning FENNIX model. Funded by the ERC (project EMC2). Supercomputer time by GENCI. https://arxiv.org/abs/2301.08734