Selected publications

Neutron scattering

• A. Nidriche et al., “Impact of Isotopic Exchange on Hydrated Protein Dynamics Revealed by Polarized Neutron Scattering,”  PRX Life vol. 2, p. 013005, 2024 (PDF article).
  
• A. N. Hassani, L. Haris, M. Appel, T. Seydel, A. M. Stadler, and G. R. Kneller, “Signature of functional enzyme dynamics in quasielastic neutron scattering spectra: The case of phosphoglycerate kinase,” The Journal of Chemical Physics, vol. 159, no. 14, p. 141102, 2023. (PDF article)
  
• A. N. Hassani, A. M. Stadler, and G. R. Kneller, “Quasi-analytical resolution-correction of elastic neutron scattering from proteins,” The Journal of Chemical Physics, vol. 157, no. 13, p. 134103, 2022. (PDF article)
  
• A. N. Hassani, L. Haris, M. Appel, T. Seydel, A. M. Stadler, and G. R. Kneller, “Multiscale relaxation dynamics and diffusion of myelin basic protein in solution studied by quasielastic neutron scattering,” The Journal of Chemical Physics, vol. 156, no. 2, p. 025102, 2022. (PDF article)
  
• M. H. Petersen, N. Vernet, W. P. Gates, F. J. Villacorta, S. Ohira-Kawamura, Y. Kawakita, M. Arai, G. Kneller, and H. N. Bordallo, “Assessing Diffusion Relaxation of Interlayer Water in Clay Minerals Using a Minimalist Three-Parameter Model,” The Journal of Physical Chemistry C, Online preview, July 2021. (PDF article)
• M. Saouessi, J. Peters, and G. R. Kneller, “Frequency domain modeling of quasielastic neutron scattering from hydrated protein powders: Application to free and inhibited human acetylcholinesterase,” J. Chem. Phys., vol. 151,   p. 125103, Sept. 2019. (PDF article)
• M. Saouessi, J. Peters, and G. R. Kneller, “Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding,” J. Chem. Phys., vol. 150, p. 161104, Apr. 2019. (PDF article)
• G. R. Kneller, Franck–Condon picture of incoherent neutron scattering, Proceedings of the National Academy of Sciences USA, 30 August (online) 2018. (PDF article) (PDF supplementary information)
  
• G. R. Kneller, Asymptotic neutron scattering laws for anomalously diffusing quantum particles, J. Chem. Phys., vol. 145, no. 4, pp. 044103–7, 2016. Editor's Choice JCP 2016. (PDF)
• P. A. Calligari, V. Calandrini, O. Jacques, J.-B. Artero, M. Haertlein, M. Johnson, and G. R. Kneller, Adaptation of extremophilic proteins with temperature and 2 pressure: Evidence from initiation factor 6, J. Phys. Chem. B, vol. 119, no. 7860-7873, 2015. (PDF)
  
• J. Peters and G. R. Kneller, Motional heterogeneity in human acetylcholinesterase revealed by a non-Gaussian model for elastic incoherent neutron scattering, J. Chem. Phys., vol. 139, p. 165102, 2013. (PDF)
  
• V. Calandrini, V. Hamon, K. Hinsen, P. Calligari, M.-C. Bellissent-Funel, and G. Kneller, Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering, Chem. Phys., vol. 345, pp. 289–297, 2008. (PDF)
  
• G. Kneller, Quasielastic neutron scattering and relaxation processes in proteins: Analytical and simulation-based models, Physical Chemistry Chemical Physics, vol. 7, pp. 2641 – 2655, 2005. (PDF)
• K. Hinsen, A.-J. Petrescu, S. Dellerue, M. Bellissent-Funel, and G. Kneller, Harmonicity in slow protein dynamics, Chem. Phys., vol. 261, no. 1+2, pp. 25–38, 2000. (PDF)
  
• G. Kneller, Inelastic neutron scattering from damped collective vibrations of macromolecules, Chem. Phys., vol. 261, no. 1+2, pp. 1–24, 2000. (PDF)
  
• G. Kneller, Neutron scattering from classical systems: Stationary phase approximation of the scattering law, Mol. Phys., vol. 83, no. 1, pp. 63–87, 1994. (PDF)
  

(Anomalous) Diffusion and relaxation in molecular systems

• G. R. Kneller and M. Saouessi, "Weak self-similarity of the Mittag-Leffler relaxation function", J. Phys. A, (in press) (PDF accepted manuscript)
  
• G. R. Kneller, Model-free approach to quasielastic neutron scattering from anomalously diffusing quantum particles, Presented at the XXX Marian Smoluchowski Symposium on Statistical Physics, Kraków, Poland, September 3–8, 2017, Acta Physica Polonica B, vol. 49, no. 5, pp. 893–904, 2018. (PDF)
  
• K. Hinsen and G. R. Kneller, Communication: A multiscale Bayesian inference approach to analyzing subdiffusion in particle trajectories, J. Chem. Phys., vol. 145, no. 15, pp. 151101–6, 2016. (PDF)
  
• S. Stachura and G. R. Kneller, Probing anomalous diffusion in frequency space, J .Chem. Phys., vol. 143, p. 191103, 2015. (PDF)
  
• G. R. Kneller, Communication: A scaling approach to anomalous diffusion, J .Chem. Phys., vol. 141, no. 4, p. 041105, 2014. (PDF)
  
• G. R. Kneller, K. Hinsen, and P. Calligari, A minimal model for the diffusion-relaxation backbone dynamics of proteins, J. Chem. Phys., vol. 136, p. 191101, 2012. Editor's Choice 2012. (PDF)
  
• P. Calligari, V. Calandrini, G. R. Kneller, and D. Abergel, From NMR relaxation to fractional Brownian dynamics in proteins : Results from a virtual experiment, J. Phys. Chem. B., vol. 115, pp. 12370–12379, 2011. (PDF)
  
• G. R. Kneller, K. Baczynski, and M. Pasenkiewicz-Gierula, Consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results, J. Chem. Phys., vol. 135, no. 14, p. 141105, 2011. (PDF)
  
• G. Kneller, Generalized Kubo relations and conditions for anomalous diffusion: Physical insights from a mathematical theorem, J. Chem. Phys., vol. 134, p. 224106, 2011. (PDF)
  
• G. Kneller and G. Sutmann, Scaling of the memory function and Brownian motion, J. Chem. Phys., vol. 120, no. 4, pp. 1667–1669, 2004. (PDF)
  
• G. Kneller, K. Hinsen, and G. Sutmann, Mass and size effects on the memory function of tracer particles, J. Chem. Phys., vol. 118, no. 12, pp. 5283–5286, 2003. (PDF)
• T. Mülders, S. Toxvaerd, and G. Kneller, Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes, Phys. Rev. E, vol. 58, no. 5, pp. 6766–6780, 1998. (PDF)
  
  

Structural biology

• G. R. Kneller and K. Hinsen, “Memory effects in a random walk description of protein structure ensembles”, J. Chem. Phys. vol. 150, p. 064911, Feb. 2019. (PDF article)
  
• G. R. Kneller and K. Hinsen, Protein secondary-structure description with a coarse-grained model, Acta Cryst. D, vol. 71, no. 7, 2015. (PDF)
  
• P. Calligari and G. R. Kneller, Screwfit: Combining localization and description of protein secondary structure, Acta Cryst. D, vol. 68, no. 12, pp. 1690–1693, 2012. (PDF)
  
• P. Calligari, G. Kneller, A. Giansanti, A. P., A. Porrello, and A. . Bocedi, Group-1 and group-2 neu- raminidases: Screw motion analysis reveals fine structural changes induced by binding with Oseltamivir., Biophysical Chemistry, vol. 141, no. 1, pp. 117–123, 2009. (PDF)
  
• G. Kneller and P. Calligari, Efficient characterisation of protein secondary structure in terms of screw motions, Acta Cryst. D, vol. 62, pp. 302–311, 2006. (PDF)
• G. Kneller, Superposition of molecular structures using quaternions, Molecular Simulation, vol. 7, pp. 113–119, 1991. (PDF)
  
  

Constrained dynamical systems and molecular simulation

• G. R. Kneller, General framework for constraints in molecular dynamics simulations, Molecular Physics, vol. 115, no. 9-12, pp. 1352–1361, 2017. (PDF)
  
• D. Horvath and G. Kneller, A least-constraint principle for population dynamics and reaction kinetics: Modeling entropy-controlled chemical hypercycles, J .Chem. Phys., vol. 131, p. 171101, 2009. (PDF)
  
• G. Kneller, Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures, J. Chem. Phys., vol. 128, no. 194101, 2008. (PDF)
  
• G. Kneller, Projection formalism for constrained dynamical systems: From Newtonian to Hamiltonian mechanics, J. Chem. Phys., vol. 127, p. 164114, 2007. (PDF)
  
• G. Kneller, Hamiltonian formalism for semiflexible molecules in Cartesian coordinates, J. Chem. Phys., vol. 125, p. 114107, 2006. (PDF)
  
• G. Kneller and T. Mülders, Nosé-andersen molecular dynamics for partially rigid molecules: Coupling all atoms to heat and pressure baths, Phys.  Rev. E, vol. 54, no. 6, pp. 6825–6837, 1996. (PDF)
  
• K. Hinsen and G. Kneller, The influence of geometrical constraints on the dynamics of polypeptide chains, Phys. Rev. E, vol. 52, no. 6, pp. 6868–6874, 1995. (PDF)