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Modes of action were studied by FT-IR spectroscopy and molecular modeling methods.
Compounds of interest were probed using thermal melting, circular dichroism, mass spectrometry, biosensor-SPR, and molecular modeling methods.
In this work, structures of the native (Amyl-C) and truncated Taka amylase were compared by molecular modeling methods.
The crystal structure of poly(2,6-naphthalenebenzobisthiazole) (Naph-2,6-PBT) was studied using X-ray and molecular modeling methods.
The inclusion complexes were also characterized using FT-IR, DSC, powder XRD, 1H NMR, absorption, fluorescence, life time measurements and molecular modeling methods.
The central extension of L3 in Saccharomyces cerevisiae was investigated using a combination of molecular genetic, biochemical, chemical probing, and molecular modeling methods.
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The interaction mode of PT-linker-Fc (PLF) with TNFα was analyzed with computer-guided molecular modeling method.
The potential anti-SARS (severe acute respiratory syndrome) activity of the POMs [α-PTi2W10O40]7− isomers was investigated in this paper by molecular modeling method.
The key binding amino acid of BAFF interacting with its receptor TACI (trans-membrane activator and calcium modulator and cyclophilin ligand interactor) was analyzed based on the computer-guided molecular modeling method.
The model incorporates the molecular structures of the nanoparticle, polyimide, and interfacial regions, which are determined using a molecular modeling method that involves coarse-grained and reverse-mapping techniques.
Here, the need of a molecular modeling method, that can access the time scale of this process with real dynamics on atomistic scale, is essential to understand the mechanism of protein binding and the driving forces for the binding.
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