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List of works by Gerald R. Kneller

A comparison of reduced coordinate sets for describing protein structure.

scientific article

A least-constraint principle for population dynamics and reaction kinetics: Modeling entropy-controlled chemical hypercycles.

scientific article published in November 2009

Asymptotic analysis of quasielastic neutron scattering data from human acetylcholinesterase reveals subtle dynamical changes upon ligand binding

scientific article published on 01 April 2019

Comment on "Fast determination of the optimal rotational matrix for macromolecular superpositions" [J. Comp. Chem. 31, 1561 (2010)].

scientific article published in January 2011

Communication: A minimal model for the diffusion-relaxation backbone dynamics of proteins ⬇️

scientific article published on May 21, 2012

Communication: A multiscale Bayesian inference approach to analyzing subdiffusion in particle trajectories

scientific article published in October 2016

Communication: consistent picture of lateral subdiffusion in lipid bilayers: molecular dynamics simulation and exact results

scientific article published in October 2011

Eckart axis conditions, Gauss' principle of least constraint, and the optimal superposition of molecular structures

scientific article published in May 2008

Efficient characterization of protein secondary structure in terms of screw motions.

scientific article published on 22 February 2006

Estimating the influence of finite instrumental resolution on elastic neutron scattering intensities from proteins

scientific article published on 01 March 2007

Fractional Brownian dynamics in proteins

scientific article published in November 2004

Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment

scientific article published on 01 October 2010

Franck-Condon picture of incoherent neutron scattering

scientific article published on 30 August 2018

Frequency domain modeling of quasielastic neutron scattering from hydrated protein powders: Application to free and inhibited human acetylcholinesterase

scientific article published on 01 September 2019

From NMR relaxation to fractional Brownian dynamics in proteins: results from a virtual experiment.

scientific article

Functional Domain Motions in Proteins on the ∼1–100 ns Timescale: Comparison of Neutron Spin-Echo Spectroscopy of Phosphoglycerate Kinase with Molecular-Dynamics Simulation ⬇️

scientific article published on March 6, 2012

Generalized Euler equations for linked rigid bodies

scientific article published in August 1994

Hamiltonian formalism for semiflexible molecules in Cartesian coordinates

scientific article published in September 2006

Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities ⬇️

scientific article published on December 14, 2012

Influence of constraints on the dynamics of polypeptide chains

article

Influence of molecular flexibility on DNA radiosensitivity: A simulation study

scientific article published on 01 September 2000

Influence of pressure on the slow and fast fractional relaxation dynamics in lysozyme: a simulation study

scientific article published on 01 February 2008

Least constraint approach to the extraction of internal motions from molecular dynamics trajectories of flexible macromolecules

article

Liquid-like side-chain dynamics in myoglobin

scientific article published on 01 September 1994

Memory effects in a random walk description of protein structure ensembles

scientific article published on 01 February 2019

Model-free simulation approach to molecular diffusion tensors

scientific article published in October 2013

Neutron scattering in the biological sciences: progress and prospects

scientific article published on 20 December 2018

Picosecond timescale rigid-helix and side-chain motions in deoxymyoglobin

scientific article published in June 1993

Projection formalism for constrained dynamical systems: from Newtonian to Hamiltonian mechanics

scientific article published in October 2007

Protein dynamics from a NMR perspective: networks of coupled rotators and fractional Brownian dynamics

scientific article published on 01 April 2008

Protein secondary-structure description with a coarse-grained model

scientific article

Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study

article

Quasielastic neutron scattering and relaxation processes in proteins: analytical and simulation-based models

scientific article published on 01 June 2005

Reply to Doster: Franck-Condon and Van Hove formulation of quasielastic neutron scattering from complex systems

scientific article published on 12 April 2019

Role of effective atomic masses in memory function-based models for liquids: a simulation study of liquid water

scientific article published on 01 December 2006

Sedimentation of Clusters of Spheres

scientific article published in September 1996

Self-similar dynamics of proteins under hydrostatic pressure-Computer simulations and experiments.

scientific article published on 18 June 2009

Solvent effects in the slow dynamics of proteins

article

nMoldyn 3: using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations

scientific article published on 8 June 2012

nMoldyn: a program package for a neutron scattering oriented analysis of molecular dynamics simulations.

scientific article

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