It specifies whether the constrained interaction is covalent or not. 1 means covalent, 0 means non-covalent.
Second, if a catalytic residue contains more than one atom of the same type (e.g. atoms OD1 and OD2 of Asp), but it doesn't matter which of these atoms mediates the constrained interaction, using this tag will cause Rosetta to evaluate the constraint for all of these atoms separately and pick the one with lowest score, i.e. the ambiguity of the constraint will automatically be resolved.
In a constrained based docking important protein-ligand interactions can be used to include additional knowledge and leading to a possible alternative for pharmacophore based pre-filtering of huge libraries.
To address the problem of inferring epistatic interactions between untested gene pairs, we propose a constrained nearest neighbor-based approach, which exploits the similarity between interaction profiles.
Yet, cell mixing and migration appear restricted to certain developmental stages and/or certain types of tissue, because, by and large, cells develop in a constrained space that is likely defined by interactions with neighboring cells and surrounding tissue architecture.
The relationship between 3D affinity and the functional consequences of two-dimensional, membrane-constrained, interactions at the lymphocyte cell surface is known to be complex 42 and is not well understood.
In summary, complementary EMS and AUC experiments combined with global analysis and mathematical modeling of the ensemble of data have allowed a constrained thermodynamic dissection of specific and nonspecific binding interactions of IHF with model DNA duplexes.
Under a constrained state, the permeability decreases over temperature because of the interaction between thermal stress and interior stress inside coal body.
To verify the solver, we compare it to a constrained variational approach to compute equilibrium shapes that does not involve interactions with a viscous fluid.
They are not provided with any patient information prior to interaction with the mock victims, but are made aware of a constrained timeframe for the tasks.
The identification of the interaction between the IP receptor and its agonist, iloprost, was achieved with a constrained synthetic peptide mimicking the eLP2 region of the receptor.
