Research Progress on Acid Resistance Modification of Enzymes and Application in Ochratoxin A Degradation [PDF]
Shipin Kexue, 2023 Proteases have the advantages of high catalytic efficiency and strong specificity, which are widely used in food, chemical, medicine and other industrial fields.
ZHAO Zitong, ZHANG Zhenzhen, ZHANG Haoxiang, RUAN Li, LIANG Zhihong, WANG Honglei
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On the
Journal of Computational Chemistry, 2020 AbstractFFLUX is a biomolecular force field under construction, based on Quantum Chemical Topology (QCT) and machine learning (kriging), with a minimalistic and physically motivated design. A detailed analysis of the forces within the kriging models as treated in FFLUX is presented, taking as a test example a liquid water model.
Anton Konovalov +2 more
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Intramolecular Force Field of some Tetrahedral Molecules and Ions [PDF]
Zeitschrift für Naturforschung A, 1972 Abstract The orbital valence force field (OVFF), and the Urey-Bradley force field (UBFF) have been employed to calculate the force constants for six molecules and ions (AlCl4 -, AlBr4 -, AlI4 -, Til4 - , Os16O4 , and Os18O4).
B. B. Srivastava +3 more
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Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model [PDF]
, 2011 The two-phase thermodynamic (2PT) model is used to determine the absolute entropy and energy of carbon dioxide over a wide range of conditions from molecular dynamics trajectories.
Goddard, William A., III +4 more
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Ten-dimensional wave packet simulations of methane scattering [PDF]
, 1998 We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations.
A. P. J. Jansen, Burghgraef H., R. Milot
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Energy distribution analysis of the wavepacket simulations of CH4 and CD4 scattering [PDF]
, 2000 The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations.
A.P.J. Jansen +66 more
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Data in Brief, 2016 We here give information for a deeper understanding of single molecule force spectroscopy (SMFS) data through the example of the blood protein von Willebrand factor (VWF).
Sandra Posch +14 more
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Antibacterial Studying of Silver Nanoparticles Synthesized by Chemical Reduction Method Using Different Stabilized Concentrations [PDF]
Journal of Applied Sciences and Nanotechnology, 2022 Silver nanoparticles were prepared by the chemical reduction method. Silver nitrate was taken as a metal precursor and sodium borohydride as a reducing agent with polyvinyl alcohol (PVA) stabilizers of different concentrations, polyvinylpyrrolidone (PVP).
Zahraa Ghazi +3 more
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Control of oxidation and spin state in a single-molecule junction [PDF]
, 2018 The oxidation and spin state of a metal–organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe porphyrin molecule in the force field of the ...
Braun, Lukas +6 more
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Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-Frequency Generation. [PDF]
, 2020 From a glass of water to glaciers in Antarctica, water-air and ice-air interfaces are abundant on Earth. Molecular-level structure and dynamics at these interfaces are key for understanding many chemical/physical/atmospheric processes including the ...
Backus, Ellen HG +8 more
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