Sentence examples for guest structures from inspiring English sources

In this study, the number of conformation governing rotatable bonds in all 22 guest structures was fewer than five, and the rotamers were optimized using the NEM procedure.

These crystal structures were selected from a previously reported study [14] and have guest structures possessing fewer than five conformation governing rotatable bonds.

Host or guest structures were excluded from the multimeric host system if the shortest distance of a heavy atom of the guest structure to be docked to the heavy atom of the host/guest structure in neighboring unit cells was >4.0 Å.

Of 22 selected guest host complex crystal structures with guest structures possessing up to four rotatable bonds, all complexes were reproduced, with guest mass weighted root mean square deviations of <1.0 Å, through docking with the NEM generated guest local minimum conformations.

The minor modification of the guest structure crucially affected the hydrogen bonding recognition pattern between given complementary groups, which demonstrates the sensitive balance of intermolecular interaction modes that must be controlled for successful crystal engineering and design of supramolecular compounds.

A docking box was defined to enclose the guest structure in the crystal structure of the guest-host complex.

The host or guest structure was excluded from the multimeric host system if the shortest distance between a heavy atom of the guest structure to be docked and the heavy atom of the host/guest structure in neighboring unit cells was >4.0 Å.

The guest and host molecules in the complex crystal structure were separated, and the guest structure was then docked back into the host structure by the EUDOC program.

This docking process used translational and rotational increments of 1.0 Å and 10° of arc, respectively, and a docking box that was defined to enclose the guest structure in the guest-host complex crystal structure.

Of 161 selected crystal structures of small-molecule guest-host complexes, EUDOC reproduced all these crystal structures with guest structure mass-weighted root mean square deviations (mwRMSDs) of <1.0 Å relative to the corresponding crystal structures.

For each guest structure, a set of local minimum conformations was generated according to the following steps: (1) A 2D structure was converted to a 3D structure using the QUANTA97 program (Accelrys Software , Inc San Diego, California).