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Felix Aviat
Felix Aviat
Visiting Fellow, NIH
Adresse e-mail validée de nih.gov
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
L Lagardère, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ...
Chemical science 9 (4), 956-972, 2018
2072018
Truncated conjugate gradient: an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations
F Aviat, A Levitt, B Stamm, Y Maday, P Ren, JW Ponder, L Lagardère, ...
Journal of chemical theory and computation 13 (1), 180-190, 2017
482017
Pushing the limits of multiple-time-step strategies for polarizable point dipole molecular dynamics
L Lagardere, F Aviat, JP Piquemal
The journal of physical chemistry letters 10 (10), 2593-2599, 2019
402019
The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces
F Aviat, L Lagardère, JP Piquemal
The Journal of chemical physics 147 (16), 2017
222017
A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge
M Ghorbani, PS Hudson, MR Jones, F Aviat, R Meana-Pañeda, ...
Journal of computer-aided molecular design 35 (5), 667-677, 2021
72021
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
PS Hudson, F Aviat, R Meana-Pañeda, L Warrensford, BC Pollard, ...
Journal of Computer-Aided Molecular Design 36 (4), 263-277, 2022
62022
Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field
L Lagardère, L El-Khoury, S Naseem-Khan, F Aviat, N Gresh, ...
AIP Conference Proceedings, 2017
52017
Development of High Performance Molecular Dynamics: Fast Evaluation of Polarization Forces
F Aviat
Sorbonne université, 2019
2019
Truncated Conjugated Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations
F Aviat, A Levitt, B Stamm, Y Maday, P Ren, J Ponder, L Lagardère, ...
the SIBFA polarizable force field
L Lagardère, L El-Khoury, S Naseem-Khan, F Aviat, N Gresh, ...
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