E-LIB Suche - Ergebnisse für: Lagarde, Louis

1

Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effect..:

Lagardère, Louis ; Maurin, Lise ; Adjoua, Olivier...
Journal of Chemical Theory and Computation. 20 (2024) 11 - p. 4481-4498 , 2024

Link: https://doi.org/10.1021/..

2

Binding free-energy calculation tools: Towards maturity?:

Lagardère, Louis ; Santiago-McRae, Ezry ; Santuz, Hubert...
Biophysical Journal. 123 (2024) 3 - p. 424a , 2024

Link: https://doi.org/10.1016/..

3

Advancing Force Fields Parameterization: A Directed Graph A..:

Chen, Gong ; Jaffrelot Inizan, Théo ; Plé, Thomas...
Journal of Chemical Theory and Computation. 20 (2024) 13 - p. 5558-5569 , 2024

Link: https://doi.org/10.1021/..

4

Unveiling the Full Dynamical and Reactivity Profiles of Ace..:

Célerse, Frédéric ; Lagardère, Louis ; Bouchibti, Yasmine...
ACS Catalysis. 14 (2024) 3 - p. 1785-1796 , 2024

Link: https://doi.org/10.1021/..

5

Enforcing Local DNA Kinks by Sequence‐Selective Trisinterca..:

Gresh, Nohad ; El Hage, Krystel ; Lagardère, Louis...
ChemPhysChem. 25 (2023) 3 - p. , 2023

Link: https://doi.org/10.1002/..

6

Force-field-enhanced neural network interactions: from loca..:

Plé, Thomas ; Lagardère, Louis ; Piquemal, Jean-Philip
Chemical Science. 14 (2023) 44 - p. 12554-12569 , 2023

Link: https://doi.org/10.1039/..

7

The sacred stone from the sea. Archaeological and ethnograp..:

Molle, Guillaume ; Wadrawane, Jean‐Marie ; Lagarde, Louis.
Archaeology in Oceania. 58 (2023) 1 - p. 40-55 , 2023

Link: https://doi.org/10.1002/..

8

Smooth particle mesh Ewald-integrated stochastic Lanczos ma..:

Poier, Pier Paolo ; Lagardère, Louis ; Piquemal, Jean-Philip
The Journal of Chemical Physics. 159 (2023) 15 - p. , 2023

Link: https://doi.org/10.1063/..

9

Scalable hybrid deep neural networks/polarizable potentials..:

Jaffrelot Inizan, Théo ; Plé, Thomas ; Adjoua, Olivier...
Chemical Science. 14 (2023) 20 - p. 5438-5452 , 2023

Link: https://doi.org/10.1039/..

10

ANKH: A Generalized O(N) Interpolated Ewald Strategy for Mo..:

Chollet, Igor ; Lagardère, Louis ; Piquemal, Jean-Philip
Journal of Chemical Theory and Computation. , 2023

Link: https://doi.org/10.1021/..

11

Routine Molecular Dynamics Simulations Including Nuclear Qu..:

Plé, Thomas ; Mauger, Nastasia ; Adjoua, Olivier...
Journal of Chemical Theory and Computation. , 2023

Link: https://doi.org/10.1021/..

12

Generalized Many-Body Dispersion Correction through Random-..:

Poier, Pier Paolo ; Adjoua, Olivier ; Lagardère, Louis.
The Journal of Physical Chemistry Letters. 14 (2023) 6 - p. 1609-1617 , 2023

Link: https://doi.org/10.1021/..

13

QM/AMOEBA description of properties and dynamics of embedde..:

Nottoli, Michele ; Bondanza, Mattia ; Mazzeo, Patrizia...
WIREs Computational Molecular Science. 13 (2023) 6 - p. , 2023

Link: https://doi.org/10.1002/..

14

Targeting the Major Groove of the Palindromic d(GGCGCC)2 Se..:

El Hage, Krystel ; Ribaudo, Giovanni ; Lagardère, Louis...
Journal of Chemical Information and Modeling. 62 (2022) 24 - p. 6649-6666 , 2022

Link: https://doi.org/10.1021/..

15

Improving Condensed-Phase Water Dynamics with Explicit Nucl..:

Mauger, Nastasia ; Plé, Thomas ; Lagardère, Louis..
The Journal of Physical Chemistry B. 126 (2022) 43 - p. 8813-8826 , 2022

Link: https://doi.org/10.1021/..