Publications and Communications


Jul. 2016, Article. A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations, J. Chem. Inf. Model.
DOI: 10.1021/acs.jcim.6b00280
PDF here

Jan. 2015, Article. Vibrational Relaxation and Energy Migration of N-methylacetamide in Water: The Role of Nonbonded Interactions, J. Phys. Chem. B
DOI: 10.1021/jp511701z
PDF here

Aug. 2014, Article. Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules, J. Chem. Theory Comput.
DOI: 10.1021/ct500529w
PDF here


Oct. 2012, two Posters, Workshop. Monte Carlo Methods in the Physical and Biological Sciences, organised by Brown University, Providence, Rhode Island, U.S.A.

  1. Sampling rare events with spatial averaging: theory and applications.
    PDF here
  2. Ligand uptake in truncated hemoglobin: a Monte Carlo study.
    DOI: 10.13140/RG.2.1.2998.3600

July 2012, Poster, Energy Landscape Conference, organised by European Science Foundation, Obergurgl, Austria.

Talk / Presentation

Sept. 2013, Talk, Swiss Chemical Society Fall Meeting.

  • Spatial averaging : enhancement of the sampling of the configuration space for atomic clusters and biomolecules
    slides as PDF here

Sept. 2011, Master Thesis presentation, University of Strasbourg, France.