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List of works by Fabien Cailliez

ATP binding and aspartate protonation enhance photoinduced electron transfer in plant cryptochrome.

scientific article

Calibration of forcefields for molecular simulation: sequential design of computer experiments for building cost-efficient kriging metamodels.

scientific article published on 25 October 2013

Comment on "Uncertainties in scaling factors for ab initio vibrational zero-point energies" [J. Chem. Phys. 130, 114102 (2009)] and "Calibration sets and the accuracy of vibrational scaling factors: a case study with the X3LYP hybrid functional" [J.

scientific article published on April 28, 2011

Dynamics and stability of E-cadherin dimers.

scientific article published on 15 September 2006

Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations

scientific article published on 2 March 2015

Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6-4) Photolyase

scientific article

Probing protein mechanics: residue-level properties and their use in defining domains.

scientific article published on September 2004

QM/MM calculations with deMon2k.

scientific article published on 16 March 2015

Secondary structure assignment that accurately reflects physical and evolutionary characteristics.

scientific article published in December 2005

Simulating Electron Dynamics in Polarizable Environments

scientific article published on 24 July 2017

Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation.

scientific article published in February 2011

Thermodynamics of water intrusion in nanoporous hydrophobic solids

scientific article published on 09 July 2008

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