Sentence examples for molecules were set from inspiring English sources

Functional, basis set and virtual environment of molecules were set as described in geometry optimization part.

The initial position, orientation, and torsions of the ligand molecules were set randomly, and all rotatable torsions were released during docking.

In order to remove bad contacts between nucleotides and surrounding cations and water molecules, each model was energy minimized by steepest descent method for 2000 steps with AMBER sander module, during which K+ ions and water molecules were set free while all nucleotides of G-quadruplex were restricted by a harmonic constraint of 100 kcal·mol−100−2.

30 Initial position, orientation, and torsions of the ligand molecules were set randomly.

RNA molecules were set to predicted protonation states at pH 7.0.

The initial concentrations of the signalling molecules were set to dimensionless numeric value of one [ 22].

The time (t) of exposure to the silane molecules was set between 0 and 24 h.

When these alternating electric and magnetic fields interact with the polar molecules, these polar molecules are set into vibrations at the frequency of applied microwaves.

A randomly chosen data sample of 300 molecules was set aside and used for variable preselection (the indexes of the 300 molecules, which were used for variable preselection, are listed in the supplementary material).

An approach for the representation of the overall structure of highly symmetrical polycyclic molecules is set out in [54] using a combination of monadic second-order logic and ordinary OWL.

Hence, when microwaves are applied these polar water molecules are set into circulatory motion and they collide speedily with other molecules with the frequency collisions equal to the frequency of applied micro waves which in result produces much heat (Okassa et al. 2010).