Sentence examples for based on shape complementarity from inspiring English sources
Its original scoring function, based on shape complementarity, electrostatics and desolvation free energy, is calculated by only one correlation function (Ohue et al., 2012, 2014).
Thus, simple immersion of the microcomponents in the macromolecule solution allowed us to observe their assembly, based on shape complementarity, to minimize the free energy of the system.
We present new computational tools for comparing (matching) and docking of low resolution structures, based on shape complementarity.
The discrete score functions R and L are based on shape complementarity (rPSC model [ 15]), electrostatic interactions (FTDock potential [ 18]) and desolvation free energy (RDE model [ 19]).
DOI: http://dx.doi.org/10.7554/eLife.06866.026 We used the ClusPro server (http://cluspro.bu.edu/login.php) to produce an ensemble of molecular docking models of the BH PTEN complex based on shape complementarity and interaction surface characteristics.
The docking software, PatchDock [ 44], is based on shape complementary principles and shape matching algorithms.
The tools are based on the shape complementarity algorithm, MolFit [23].
An evaluation of the affinity was difficult when only the PSC score based on the shape complementarity evaluation was considered.
7 Many of the recently developed docking methods are still mainly based on the shape complementarity criterion and the rigid-body assumption.
The objective and scoring functions used in docking reflect the fact that binding of a ligand to its target is partly based on their chemical complementarities and physicochemical interactions, and partly on shape complementarities, which may well be conformation-dependent.
Binding affinities are based on structural complementarity between proteins and binding sites, with molecular binding sites modeled by bit-strings.
