Konrad Hinsen

Publications

• A glimpse of the future of scientific programming DOI: 10.1109/MCSE.2013.1
• A path-integral Langevin equation treatment of low-temperature doped helium clusters DOI: 10.1063/1.4726507
• Caring for your data DOI: 10.1109/MCSE.2012.108
• Communication: A minimal model for the diffusion-relaxation backbone dynamics of proteins DOI: 10.1063/1.4718380
• Managing state DOI: 10.1109/MCSE.2012.11
• NMoldyn 3: Using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulations DOI: 10.1002/jcc.23035
• Structure and charge-state dependence of the gas-phase ionization energy of proteins DOI: 10.1002/anie.201204435
• A data and code model for reproducible research and executable papers DOI: 10.1016/j.procs.2011.04.061
• Least constraint approach to the extraction of internal motions from molecular dynamics trajectories of flexible macromolecules DOI: 10.1063/1.3626275
• A scientific model for free will is impossible DOI: 10.1073/pnas.1010609107
• Computer code: Incentives needed DOI: 10.1038/468037b
• Economic growth: Indicators not targets DOI: 10.1038/468897a
• From electron microscopy maps to atomic structures using normal mode-based fitting. DOI: 10.1007/978-1-60761-762-4_13
• Virtualization for computational scientists DOI: 10.1109/MCSE.2010.92
• Essential tools: Version control systems DOI: 10.1109/MCSE.2009.194
• Physical arguments for distance-weighted interactions in elastic network models for proteins DOI: 10.1073/pnas.0909385106
• Quantitative model for the heterogeneity of atomic position fluctuations in proteins: A simulation study DOI: 10.1063/1.3170941
• The promises of functional programming DOI: 10.1109/MCSE.2009.129
• Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering DOI: 10.1016/j.chemphys.2007.07.018
• Scaling laws and memory effects in the dynamics of liquids and proteins DOI: 10.1134/S1547477108030114
• Solvent effects in the slow dynamics of proteins DOI: 10.1002/prot.21655
• Structural flexibility in proteins: Impact of the crystal environment DOI: 10.1093/bioinformatics/btm625
• Comment on: "Energy landscape of a small peptide revealed by dihedral angle principal component analysis" DOI: 10.1002/prot.20900
• Simulation studies of structural changes and relaxation processes in lysozyme under pressure DOI: 10.1016/j.jnoncrysol.2006.01.141
• Using B SP and Python to simplify parallel programming DOI: 10.1016/j.future.2003.09.003
• Normal mode-based fitting of atomic structure into electron density maps: Application to sarcoplasmic reticulum Ca-ATPase DOI: 10.1529/biophysj.104.050716
• Fractional Brownian dynamics in proteins DOI: 10.1063/1.1806134
• High-level parallel software development with Python and BSP DOI: 10.1142/S0129626403001434
• Mass and size effects on the memory function of tracer particles DOI: 10.1063/1.1562620
• The nature of the low-frequency normal modes of the E1Ca form of the SERCA1 Ca2+-ATPase
• Transconformations of the SERCA1 Ca-ATPase: A normal mode study
• Liquid-like and solid-like motions in proteins
• Computing memory functions from molecular dynamics simulations DOI: 10.1063/1.1421361
• Domain motions in proteins
• Harmonicity in slow protein dynamics DOI: 10.1016/S0301-0104(00)00222-6
• Influence of molecular flexibility on DNA radiosensitivity: A simulation study DOI: 10.1103/PhysRevE.62.3986
• Projection methods for the analysis of complex motions in macromolecules
• The Molecular Modeling Toolkit: A New Approach to Molecular Simulations
• A simplified force field for describing vibrational protein dynamics over the whole frequency range
• Analysis of domain motions in large proteins DOI: 10.1002/(SICI)1097-0134(19990215)34:3<369::AID-PROT9>3.0.CO;2-F
• Tertiary and quaternary conformational changes in aspartate transcarbamylase: A normal mode study DOI: 10.1002/(SICI)1097-0134(19990101)34:1<96::AID-PROT8>3.0.CO;2-0
• Theoretical study of the conformation of the H-protein lipoamide arm as a function of its terminal group DOI: 10.1002/(SICI)1097-0134(19990801)36:2<228::AID-PROT8>3.0.CO;2-Q
• Analysis of domain motions by approximate normal mode calculations DOI: 10.1002/(SICI)1097-0134(19981115)33:3<417::AID-PROT10>3.0.CO;2-8
• A potential function for computer simulation studies of proton transfer in acetylacetone
• Mixing quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone
• Potential of mean force and reaction rates for proton transfer in acetylacetone
• HYDROLIB: a library for the evaluation of hydrodynamic interactions in colloidal suspensions
• Influence of constraints on the dynamics of polypeptide chains DOI: 10.1103/PhysRevE.52.6868
• Stokes drag on conglomerates of spheres
• Friction and mobility of many spheres in Stokes flow
• Generalized Euler equations for linked rigid bodies DOI: 10.1103/PhysRevE.50.1559
• Anisotropic dielectric tensor and the Hall effect in a suspension of spheres DOI: 10.1103/PhysRevB.46.14995
• Dielectric constant of a suspension of uniform spheres DOI: 10.1103/PhysRevB.46.12955
• Dynamic computer simulation of concentrated hard sphere suspensions. II. Re-analysis of mean square displacement data
• Nonlinear dielectric constant of nonpolar fluids
• Reduced description of electric multipole potential in Cartesian coordinates
• Reply to the comment on: Dielectric constant of a hard-sphere fluid with induced dipoles and quadrupoles
• Dielectric constant of a hard-sphere fluid with induced dipoles and quadrupoles
• Dynamic computer simulation of concentrated hard sphere suspensions. I. Simulation technique and mean square displacement data
• Dynamical computer simulation of concentrated hard sphere suspensions
• Electrostatic interactions in periodic Coulomb and dipolar systems DOI: 10.1103/PhysRevA.39.5350
• Analysis of low-frequency motions in proteins by computer simulation and neutron scattering DOI: 10.1063/1.59484
• Parallel Scripting with Python
• Sedimentation of clusters of spheres
• Sedimentation of clusters of spheres
• A comparison of reduced coordinate sets for describing protein structure DOI: 10.1063/1.4821598
• Model-free simulation approach to molecular diffusion tensors ISSN: 0021-9606
• Software Development for Reproducible Research DOI: 10.1109/MCSE.2013.91
• Communication: A minimal model for the diffusion-relaxation backbone dynamics of proteins DOI: 10.1063/1.4718380
• A scientific model for free will is impossible DOI: 10.1073/pnas.1010609107
• Computer code: Incentives needed DOI: 10.1038/468037b
• Virtualization for computational scientists DOI: 10.1109/MCSE.2010.92
• Essential tools: Version control systems DOI: 10.1109/MCSE.2009.194
• The nature of the low-frequency normal modes of the E1Ca form of the SERCA1 Ca2+-ATPase
• Harmonicity in slow protein dynamics DOI: 10.1016/S0301-0104(00)00222-6
• Numerical Python ISSN: 0894-1866
• Sedimentation of Clusters of Spheres DOI: 10.1007/s0089460020227
• Sedimentation of Clusters of Spheres DOI: 10.1007/s0089460020239
• Stokes drag on conglomerates of spheres