KNELLER Gérald

 

email : gerald.kneller@cnrs-orleans.fr

Phone : +33 2.38.25.78.42

Professor, co-coordinator of the team “theoretical and computational biophysics”  and co-coordinator of the thematic group “statistical and computational physics of biomolecular systems”

 

 

 

 



14 documents

    2018

  • G. Kneller. Model-free Approach to Quasielastic Neutron Scattering from Anomalously Diffusing Quantum Particles. Acta Physica Polonica B, Jagellonian University, Cracow, 2018, 49 (5), pp.893. ⟨hal-01966150⟩
  • 2015

  • G. Kneller. Anomalous Diffusion in Biomolecular Systems from the Perspective of Non-equilibrium Statistical Physics. Acta Physica Polonica B, Jagellonian University, Cracow, 2015, 46 (6), pp.1167. ⟨10.5506/APhysPolB.46.1167⟩. ⟨hal-02072278⟩
  • 2012

  • P.A. Calligari, G.R. Kneller. ScrewFit: combining localization and description of protein secondary structure. Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2012, 68, pp.1690-1693. ⟨hal-00751382⟩
  • N. Smolin, R. Biehl, G. R. Kneller, D. Richter, J. C. Smith. Functional domain motions in proteins on the ~1-100 ns timescale: comparison of neutron spin-echo spectroscopy of phosphoglycerate kinase with molecular-dynamics simulation.. Biophysical Journal, Biophysical Society, 2012, 102 (5), pp.1108-17. 〈10.1016/j.bpj.2012.01.002〉. 〈hal-00726260〉
  • 2011

  • G.R. Kneller, K. Baczynski, M. Pasenkiewicz-Gierula. Communication: consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (14), pp.141105. ⟨10.1063/1.3651800⟩. ⟨hal-00720633⟩
  • 2008

  • K. Wood, S. Grudinin, B. Kessler, M. Weik, M. Johnson, et al.. Dynamical heterogeneity of specific amino acids in bacteriorhodopsin. Journal of Molecular Biology, Elsevier, 2008, 380 (3), pp.581-591. ⟨10.1016/j.jmb.2008.04.077⟩. ⟨hal-00518913⟩
  • V. Calandrini, V. Hamon, K. Hinsen, P. Calligari, M.-C. Bellissent-Funel, et al.. Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering. Chemical Physics, Elsevier, 2008, 345 (2-3), pp.289-297. 〈10.1016/j.chemphys.2007.07.018〉. 〈hal-00408024〉
  • 2006

  • G.R. Kneller, P. Calligari. Efficient characterization of protein secondary structure in terms of screw motions. Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2006, 62, pp.302-311. ⟨10.1107/S0907444905042654⟩. ⟨hal-00088869⟩
  • 2005

  • G.R. Kneller. Quasielastic neutron scattering and relaxation processes in proteins: analytical and simulation-based models. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2005, 7, pp.2641-2655. ⟨hal-00088607⟩
  • G.R. Kneller. Simulations moléculaires et leur analyse. Journal de Physique IV Colloque, 2005, 130, pp.155-178. 〈hal-00088724〉

HINSEN Konrad

 

email : konrad.hinsen@cnrs-orleans.fr

Phone : +33 2.38.25.78.42

Researcher and co-coordinator of the thematic group “Statistical and computational physics of biomolecular systems”

 



51 documents

    2018

  • Konrad Hinsen. Verifiability in computer-aided research: the role of digital scientific notations at the human-computer interface. PeerJ Computer Science, PeerJ, 2018, 4, pp.e158. ⟨10.7717/peerj-cs.158⟩. ⟨hal-02068574⟩
  • Konrad Hinsen. Domain-Specific Languages in Scientific Computing. Computing in Science and Engineering, Institute of Electrical and Electronics Engineers, 2018, 20 (1), pp.88-92. 〈hal-01966145〉
  • Konrad Hinsen. Reusable Versus Re-editable Code. Computing in Science and Engineering, Institute of Electrical and Electronics Engineers, 2018, 20 (3), pp.78-83. 〈hal-01966146〉
  • 2017

  • Konrad Hinsen. Problem-Specific Analysis of Molecular Dynamics Trajectories for Biomolecules. Kitzes, J. Turek, D. Deniz, F. The Practice of Reproducible Research : Case Studies and Lessons from the Data-Intensive Sciences, University of California Press, pp.254-260, 2017, 978-0520294752. 〈hal-02071690〉
  • Nicolas Rougier, Konrad Hinsen, Frédéric Alexandre, Thomas Arildsen, Lorena Barba, et al.. Sustainable computational science: the ReScience initiative. PeerJ Computer Science, PeerJ, 2017, 3. ⟨hal-01592078⟩
  • Konrad Hinsen. A Dream of Simplicity: Scientific Computing on Turing Machines. Computing in Science and Engineering, Institute of Electrical and Electronics Engineers, 2017, 19 (3), pp.78 - 85. 〈10.1109/mcse.2017.39〉. 〈hal-01618280〉
  • Konrad Hinsen. The Roles of Code in Computational Science. Computing in Science and Engineering, Institute of Electrical and Electronics Engineers, 2017, 19 (1), pp.78 - 82. 〈10.1109/MCSE.2017.18〉. 〈hal-01618279〉
  • Sarah Cohen-Boulakia, Khalid Belhajjame, Olivier Collin, Jérôme Chopard, Christine Froidevaux, et al.. Scientific workflows for computational reproducibility in the life sciences: Status, challenges and opportunities. Future Generation Computer Systems, Elsevier, 2017, ⟨10.1016/j.future.2017.01.012⟩. ⟨hal-01516082⟩
  • 2016

  • Konrad Hinsen. The Power to Create Chaos. Computing in Science and Engineering, Institute of Electrical and Electronics Engineers, 2016, 18 (4), pp.75-79. 〈10.1109/MCSE.2016.67〉. 〈hal-02071770〉
  • 2015

  • Gerald Kneller, Konrad Hinsen. Protein secondary-structure description with a coarse-grained model. Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2015, 71 (7), pp.1411-1422. ⟨10.1107/s1399004715007191⟩. ⟨hal-02072279⟩