Aurélien de la Lande

Publication Activity (10 Years)

Years Active: 2010-2024
Publications (10 Years): 4

Top Topics

Molecular Dynamics

Theoretical Foundation

Estimation Error

Top Venues

J. Comput. Chem.

Comput. Phys. Commun.

J. Chem. Inf. Model.

Publications

Pablo Antonio Martínez, Theresa Vock, Liliane Racha Kharchi, Jesús N. Pedroza-Montero, Xiaojing Wu, Karim Hasnaoui, Aurélien de la Lande
A multi-GPU implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the investigation of nanosystems irradiations. Comput. Phys. Commun. 295 (2024)
Feven Alemu Korsaye, Aurélien de la Lande, Ilaria Ciofini
Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules. J. Comput. Chem. 43 (22) (2022)
Angela Parise, Giada Ciardullo, Mario Prejanò, Aurélien de la Lande, Tiziana Marino
On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV-2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study. J. Chem. Inf. Model. 62 (20) (2022)
Natacha Gillet, Bernard Lévy, Vicent Moliner, Isabelle Demachy, Aurélien de la Lande
Theoretical estimation of redox potential of biological quinone cofactors. J. Comput. Chem. 38 (18) (2017)
Aurélien de la Lande, Dennis R. Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilmé, Olivier Parisel, Helene Gerard, Michel Caffarel, Jean-Philip Piquemal
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. J. Comput. Chem. 32 (6) (2011)
Bogdan Lev, Rui Zhang, Aurélien de la Lande, Dennis R. Salahub, Sergei Yu Noskov
The QM-MM interface for CHARMM-deMon. J. Comput. Chem. 31 (5) (2010)