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The thermodynamic characterization of protein ligand interactions by isothermal titration calorimetry (ITC) is a powerful tool in drug design, giving valuable insight into the interaction driving forces.
The optimized structures also indicate that hydrogen bonding constitutes the main interaction driving the formation of a range of distinct chemical environments for both protons and oxygen ions.
In this context, actin is discussed to act as an initial sensor of cell-cell interaction, driving the localisation of adherens junctions with assistance from Rho-GTPases (Noren et al. 2001, 2003).
After careful analysis, it became apparent that crystallographic contacts obstructed the key interaction driving the observed SAR, namely, formation of a salt bridge between Arg82 and the anionic substituent of this class of inhibitors.
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Electronic interactions driving chemical bonding are treated implicitly, allowing the method to simulate reaction chemistry without explicit QM consideration.
Bourret, V., Dionne, M., Kent, M. P., Lien, S. & Bernatchez, L. Landscape genomics in Atlantic salmon (Salmo salar): searching for gene-environment interactions driving local adaptation.
Results are presented so that the physical interactions driving build-up in dose equivalent values can be easily observed and explained.
Molecular docking simulations allowed us to elucidate key interactions driving the binding of the top active compounds towards their preferred MMP target.
There is an increasing need for analytical techniques that may provide accurate and detailed information on the interactions driving the formation of supramolecular assemblies.
By combining our experimental measurements with Monte Carlo shell model calculations, we conclude that this phenomenon results from the interplay between monopole and quadrupole interactions driving a quantum phase transition, for which we identify the participating orbitals.
To better understand the complex interactions driving the global economy, consortium researchers will have access to both public and proprietary data, according to Carla Hesse, executive dean for the College of Letters & Science.
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