| Year |
Citation |
Score |
| 2022 |
Hudson PS, Aviat F, Meana-Pañeda R, Warrensford L, Pollard BC, Prasad S, Jones MR, Woodcock HL, Brooks BR. Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches. Journal of Computer-Aided Molecular Design. PMID 35597880 DOI: 10.1007/s10822-022-00443-8 |
0.747 |
|
| 2021 |
Ghorbani M, Hudson PS, Jones MR, Aviat F, Meana-Pañeda R, Klauda JB, Brooks BR. A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge. Journal of Computer-Aided Molecular Design. PMID 33939083 DOI: 10.1007/s10822-021-00385-7 |
0.748 |
|
| 2019 |
Lagardère L, Aviat F, Piquemal JP. Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics. The Journal of Physical Chemistry Letters. 10: 2593-2599. PMID 31050904 DOI: 10.1021/Acs.Jpclett.9B00901 |
0.714 |
|
| 2018 |
Lagardère L, Jolly LH, Lipparini F, Aviat F, Stamm B, Jing ZF, Harger M, Torabifard H, Cisneros GA, Schnieders MJ, Gresh N, Maday Y, Ren PY, Ponder JW, Piquemal JP. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields. Chemical Science. 9: 956-972. PMID 29732110 DOI: 10.1039/C7Sc04531J |
0.64 |
|
| 2017 |
Aviat F, Lagardère L, Piquemal JP. The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces. The Journal of Chemical Physics. 147: 161724. PMID 29096518 DOI: 10.1063/1.4985911 |
0.74 |
|
| 2017 |
Aviat F, Levitt A, Stamm B, Maday Y, Ren P, Ponder JW, Lagardère L, Piquemal JP. Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations. Journal of Chemical Theory and Computation. 13: 180-190. PMID 28068773 DOI: 10.1021/Acs.Jctc.6B00981 |
0.664 |
|
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