Words similar to waals

Example sentences for: waals

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Table 1shows that binding energy differences between the two ligands and the four nAChR subtypes are rather small, and within the 2.5 kcal/mol accuracy of the estimates [ 20 ] . As expected, no Van der Waals clash is observed.
After careful visual inspection for shape complementarity, hydrogen bonding network, compound flexibility, and potential Van der Waals clashes, 30 molecules out of 300 were selected and purchased to be experimentally tested in vitro . We should stress out here that the Van der Waals term is too noisy to be added to the binding energy function, as discussed in details elsewhere [ 21].
Energy terms included Van der Waals, electrostatic, hydrogen bond, and torsion terms [ 10 ] .
One hundred steps of energy minimization of the protein-ligand-water complex were initially performed, followed by 10 ps MD simulation at 300 K, with an atom-based shifted distance-dependent dielectric constant, ε = 4r; a switch function on van der Waals interaction, and a time step of 1 femtosecond (fs).
The flexible ligand was docked into a combination of five potential map representations of the RAR-α ligand binding pocket, which account for two Van der Waals boundaries, hydrophobicity, electrostatics and hydrogen bonding profiles [ 20, 27].