about
Simulations of the pressure and temperature unfolding of an alpha-helical peptide.Microsecond simulations of the folding/unfolding thermodynamics of the Trp-cage miniprotein.Computing the stability diagram of the Trp-cage miniproteinThe Relation between Vaporization Enthalpies and Viscosities: Eyring's Theory Applied to Selected Ionic Liquids.A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations.Modeling of aqueous poly(oxyethylene) solutions. 2. Mesoscale simulations.On the validity of Stokes-Einstein and Stokes-Einstein-Debye relations in ionic liquids and ionic-liquid mixtures.Modeling of aqueous poly(oxyethylene) solutions: 1. Atomistic simulations.Controlling the subtle energy balance in protic ionic liquids: dispersion forces compete with hydrogen bonds.Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins.The effect of neutral ion aggregate formation on the electrical conductivity of an ionic liquid and its mixtures with chloroform.The influence of like-charge attraction on the structure and dynamics of ionic liquids: NMR chemical shifts, quadrupole coupling constants, rotational correlation times and failure of Stokes-Einstein-Debye.Dynamical heterogeneities in ionic liquids as revealed from deuteron NMR.Tetrahydrofuran clathrate hydrate formation.The solvent-dependent shift of the amide I band of a fully solvated peptide as a local probe for the solvent composition in the peptide/solvent interface.Rotational and translational dynamics and their relation to hydrogen bond lifetimes in an ionic liquid by means of NMR relaxation time experiments and molecular dynamics simulationRevisiting imidazolium based ionic liquids: Effect of the conformation bias of the [NTf] anion studied by molecular dynamics simulationsModeling the occupancy dependence of diffusivities in zeolitesSelf-diffusivities in multicomponent mixtures in zeolitesDiffusion of Binary Mixtures in Zeolites: Kinetic Monte Carlo versus Molecular Dynamics SimulationsPermeation of Hexane Isomers across ZSM-5 Zeolite MembranesMore accurate X-ray scattering data of deeply supercooled bulk liquid waterActivity Coefficients of Complex Molecules by Molecular Simulation and Gibbs-Duhem IntegrationComputing Activity Coefficients of Binary Lennard-Jones Mixtures by Gibbs-Duhem IntegrationModeling of Aqueous Poly(oxyethylene) Solutions: 1. Atomistic simulationsSolubility of simple, nonpolar compounds in TIP4P-EwAdding salt to an aqueous solution of t-butanol: Is hydrophobic association enhanced or reduced?Phase coexistence and dynamic properties of water in nanoporesTemperature dependence of the hydrophobic hydration and interaction of simple solutes: an examination of five popular water modelsHeat capacity effects associated with the hydrophobic hydration and interaction of simple solutes: a detailed structural and energetical analysis based on molecular dynamics simulationsSimulation of the pressure and temperature folding/unfolding equilibrium of a small RNA hairpinIonic liquids: dissecting the enthalpies of vaporizationHow the liquid-liquid transition affects hydrophobic hydration in deeply supercooled waterReversible temperature and pressure denaturation of a protein fragment: a replica exchange molecular dynamics simulation studyLow-temperature and high-pressure induced swelling of a hydrophobic polymer-chain in aqueous solutionSolvophobic solvation and interaction of small apolar particles in imidazolium-based ionic liquidsPressure and salt effects in simulated water: two sides of the same coin?Thermodynamic and structural characterization of the transformation from a metastable low-density to a very high-density form of supercooled TIP4P-Ew model waterSpecific ion effects on water structure and dynamics beyond the first hydration shellCavity model challenged: the hydrated electron is localized in regions of enhanced water density
P50
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P50
description
researcher ORCID ID = 0000-0002-0342-324X
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wetenschapper
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name
Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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type
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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Dietmar Paschek
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P227
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P214
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P227
1150303379
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