Search

Theoretical and Computational Chemistry

Working Paper

Molecular dynamics approach for capturing calixarenes--proteins interactions: the case of cytochrome c

Alessio Bartocci, florence szczepaniak, Tao Jiang, Natacha Gillet, Elise Dumont

Version 2 posted 17 September 2020

1,029

Downloads

Inorganic Chemistry

Working Paper

Influence of divalent cations in the protein crystallization process assisted by Lanthanide-based additives.

Olivier Maury, Romain Talon, Zaynab Alsalman, Sylvain Engilberge, Eric Girard, Anthony D'Aléo, Amandine Roux, Sebastiano Di Pietro, Adeline Robin, Alessio Bartocci, Guillaume Pilet, Elise Dumont, Tristan Wagner, Seigo Shima, François Riobé

Version 1 posted 18 June 2021

358

Downloads

Theoretical and Computational Chemistry

Working Paper

Capturing the recognition dynamics of para-sulfonato- calix[4]arenes by cytochrome c: towards a quantitative free energy assessment

Alessio Bartocci, Gilberto Pereira, Marco Cecchini, Elise Dumont

Version 1 posted 26 April 2022

343

Downloads

Theoretical and Computational Chemistry

Working Paper

Assessing the Sequence Dependence of Pyrimidine-Pyrimidone (6-4) Photoproduct in a Duplex Double-Stranded DNA: A Challenge for Microsecond Range Simulation

Natacha Gillet, Alessio Bartocci, Elise Dumont

Version 1 posted 18 December 2020

380

Downloads

Physical Chemistry

Working Paper

Polymerization Photoinitiators with Near-Resonance Enhanced Two-Photon Absorption Cross-Section: Towards High-Resolution Photoresists with Improved Sensitivity

Caroline Arnoux, tatsuki konishi, Emma Van Elslande, Eric Aymé Poutougnigni, jean-christophe Mulatier, Lhoussain Khrouz, Christophe Bucher, Elise Dumont, Kenji Kamada, Chantal Andraud, Patrice L. Baldeck, Ákos Bányász, Cyrille Monnereau

Version 1 posted 17 July 2020

815

Downloads

Physical Chemistry

Working Paper

Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.

Sandrine Denis-Quanquin, Alessio Bartocci, florence szczepaniak, François Riobé, Olivier MAURY, Elise Dumont, nicolas giraud

Version 1 posted 30 November 2020

420

Downloads

Biological and Medicinal Chemistry

Working Paper

Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein

Alessio Bartocci, Elise Dumont

Version 1 posted 15 March 2023

262

Downloads

Physical Chemistry

Working Paper

The behavior of triplet thymine in a model B-DNA strand. Energetics and spin density localization revealed by ab initio molecular dynamics simulations.

Laleh Allahkaram, Antonio MONARI, Elise Dumont

Version 1 posted 19 July 2021

279

Downloads

Organic Chemistry

Working Paper

Encoding stereochemical molecular information on cyclophanes using non-directional interactions and achiral building blocks

Yuan Zhang, Benjamin Ourri, Pierre-Thomas Skowron, Emeric Jeamet, Ana Belenguer, nicolas Vanthuyne, olivier cala, Pradeep Mandal, Christian Duchamp, Elise Dumont, Florent Perret, Laurent Vial, Ivan Huc, Julien Leclaire

Version 1 posted 08 October 2021

420

Downloads

Theoretical and Computational Chemistry

Working Paper

Capturing Histone Tails Motion using all-atom Replica-Exchange with Solute Tempering (REST2) Simulations

Natacha Gillet, Laleh Allahkaram, Elise Dumont

Version 1 posted 03 November 2023

231

Downloads

Refine Search

15 results in Elise Dumont in Authors: Elise Dumont

Molecular dynamics approach for capturing calixarenes--proteins interactions: the case of cytochrome c

Influence of divalent cations in the protein crystallization process assisted by Lanthanide-based additives.

Capturing the recognition dynamics of para-sulfonato- calix[4]arenes by cytochrome c: towards a quantitative free energy assessment

Assessing the Sequence Dependence of Pyrimidine-Pyrimidone (6-4) Photoproduct in a Duplex Double-Stranded DNA: A Challenge for Microsecond Range Simulation

Polymerization Photoinitiators with Near-Resonance Enhanced Two-Photon Absorption Cross-Section: Towards High-Resolution Photoresists with Improved Sensitivity

Capturing The Dynamic Association Between A Tris-Dipicolinate Lanthanide Complex And A Decapeptide: A Combined Paramagnetic NMR And Molecular Dynamics Exploration.

Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein

The behavior of triplet thymine in a model B-DNA strand. Energetics and spin density localization revealed by ab initio molecular dynamics simulations.

Encoding stereochemical molecular information on cyclophanes using non-directional interactions and achiral building blocks

Capturing Histone Tails Motion using all-atom Replica-Exchange with Solute Tempering (REST2) Simulations

15 results in Authors: Elise Dumont