Sentence examples for bonding constraint from inspiring English sources

We performed a virtual screening approach for identifying novel drugs for the treatment of Tuberculosis that used the hydrogen bonding constraint functionality of GOLD for pre-processing instead of using pharmacophore filtering.

The behaviour of bonding constraints with temperature is analyzed from an atomic scale approach (Molecular Dynamics, MD) combined with partial bond angle distributions (PBAD).

More recently, a semi-empirical bond constraint theory (SE-BCT) was proposed by one of the authors (JCP) to correlate the ease of glass formation in SiO2 and chalcogenide glass with local bonding constraints associated with two-body bond-stretching and three-body bond-bending forces [4, 5].

A heterogeneous contactless transceiver circuit is designed to provide inter-tier signalling for a 3-D system considering specific bonding constraints.

Combined interpretation of all data gave the metal-binding topology shown in Figure  2 a and Figure S7, which was used to define covalent bonding constraints during a final run of structure calculations.

Here the polyhedra in the framework rotate so that substantial amplitudes of atomic motion are achieved, but the energy cost is low as the strongest bonding constraints are not violated.

The identification of the MRO length scales, R and L, also has important implications for the use of semi-empirical bond constraint theory (SE-BCT) for identifying and/or describing ideal glass formers.

Both the unreinforced masonry and the confining element were modelled using macromasonry properties and the steel reinforcement was modelled as an embedded truss element located within the grout using perfectly bonded constraint.

The average bond constraint model requires as input only information that is readily available for any system of interest and provides estimates of: (i) the minimum solute concentration needed to form bulk metallic glass; (ii) the trend in the glass transition temperature as a function of composition; and (iii) the shift of the bulk metallic glass composition from the eutectic composition.

The composition dependence of the glass transition temperature is established by considering the competition between the internal degrees of freedom and the bond constraints between unlike atoms.

The free energy landscape is defined using two order parameters: the number of native torsion-force constraints, N nt, and the number of H-bond constraints, N hb (see Fig. 1a).