Publicaties
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Mechanics and energetics of myosin molecular motors from nonpregnant human myometrium Universiteit Antwerpen
Mechanical properties of spontaneously contracting isolated nonpregnant human myometrium (NPHM) were investigated throughout the whole continuum of load from zero load up to isometry. This made it possible to assess the three-dimensional tension-velocity-length (T-V-L) relationship characterizing the level of contractility and to determine crossbridge (CB) kinetics of myosin molecular motors. Seventy-seven muscle strips were obtained from ...
Robustness in the Fitting of Molecular Mechanics Parameters Vrije Universiteit Brussel
Modelling absorption and emission of a meso-aniline-BODIPY based dye with molecular mechanics KU Leuven
Absorption and emission spectra of 8-(4-dimethylaminophenyl)-1,3,5,7-tetramethyl-BODIPY have been calculated using Coupled Cluster (CC) approaches, Time-Dependent Density Functional Theory (TD-DFT) and a QM-informed MM approach. In the case of TD-DFT calculations solvent effects were included using the linear-response (LR), corrected linear response (cLR) and state specific (SS) Polarizable Continuum Model (PCM). We show that range-separated ...
Comparative statistical mechanics of myosin molecular motors in rat heart, diaphragm and tracheal smooth muscle Universiteit Antwerpen
Purpose Statistical mechanics establishes a link between microscopic properties of matter and its bulk properties. A. Huxley's equations (1957) [1] provide the necessary phenomenological formalism to use statistical mechanics. Methods We compared statistical mechanics in rat diaphragm in tetanus (tet; n = 10) and twitch (tw; n = 12) modes, in heart in twitch mode (n = 20), and in tracheal smooth muscle in tetanus mode (TSM; n = 10). This ...
Integrating P-31 DOSY NMR Spectroscopy and Molecular Mechanics as a Powerful Tool for Unraveling the Chemical Structures of Polyoxomolybdate- Based Amphiphilic Nanohybrids in Aqueous Solution KU Leuven
Novel organic-inorganic hybrids of various sizes were generated by reaction of 1,8-octanediphosphonic acid (ODP) and (NH4)6Mo7O24 in aqueous solution. The formation of rodlike hybrids with variable numbers of covalently bound ODP and polyoxomolybdate (POM) units can be tuned as a function of increasing (NH4)6Mo7O24 concentration at fixed ODP concentration. The chemical structure of the ODP/POM hybrids was characterized by (1)H, (31)P, and (95)Mo ...
A Close-up of the Effect of Iron Oxide Type on the Interfacial Interaction between Epoxy and Carbon Steel: Combined Molecular Dynamics Simulations and Quantum Mechanics Vrije Universiteit Brussel
Integrating 31 P DOSY NMR Spectroscopy and Molecular Mechanics as a Powerful Tool for Unraveling the Chemical Structures of Polyoxomolybdate-Based Amphiphilic Nanohybrids in Aqueous Solution Vrije Universiteit Brussel
Molecular Specificity and Proton Transfer Mechanisms in Aerosol Prenucleation Clusters Relevant to New Particle Formation KU Leuven
Atmospheric aerosol particles influence the Earth's radiative energy balance and cloud properties, thus impacting the air quality, human health, and Earth's climate change. Because of the important scientific and overarching practical implications of aerosols, the past two decades have seen extensive research efforts, with emphasis on the chemical compositions and underlying mechanisms of aerosol formation. It has been recognized that new ...
Mutagenesis of DsbAss is Crucial for the Signal Recognition Particle Mechanism in Escherichia coli: Insights from Molecular Dynamics Simulations KU Leuven
The disulfide bond signal sequence (DsbAss) protein is characterized as an important virulence factor in gram-negative bacteria. This study aimed to analyze the "alanine" alteration in the hydrophobic (H) region of DsbAss and to understand the conformational DsbAss alteration(s) inside the fifty-four homolog (Ffh)-binding groove which were revealed to be crucial for translocation of ovine growth hormone (OGH) to the periplasmic space in ...