Tinker-HP | piquemalresearch.com | Multiscale Quantum Chemistry and High Performance Computing

Water-Glycan Interactions Drive the SARS-CoV-2 Spike Dynamics: Insights into Glycan-Gate Control and Camouflage Mechanism.

11 months ago 11 months agoJean-Philip Piquemalnewsadaptive sampling, covid-19, molecular dynamics, polarizable force field, polarizable force field AMOEBA, SARS-Cov-2, spike protein, Tinker-HP

Check our new paper in Chemical Science: Water-Glycan Interactions Drive the SARS-CoV-2 Spike Dynamics: Insights into Glycan-Gate Control and Camouflage Mechanism. M. Blazhynska, L. Lagardère, C. Liu, O. Adjoua, P. Ren, J.-P. Piquemal, Chemical Science, 2024,...

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FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

11 months ago 11 months agoJean-Philip PiquemalnewsANI, ANI-2X, machine learning, molecular dynamics, neural networks, Tinker-HP

Check our new paper in the Journal of Chemical Physics FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials T. Plé, O. Adjoua, L. Lagardère, J.-P. Piquemal,...

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Tinker-HP, the massively parallel version of Tinker

7 years ago 2 years agoJean-Philip PiquemalSoftwaresTinker-HP

Tinker-HP is a massively MPI parallel package (multi-CPUs & multi-GPUs) dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles...

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