Sentence examples for minimum energy structure from inspiring English sources

The minimum energy structure of L has been optimised by DFT calculations.

Precisely determined rotational constants and relative intensity measurements indicate a cyclic quasi-planar minimum energy structure, which is in agreement with recent ab initio calculations.

Therefore, we can be confident that the calculations are reasonably modeling the potential energy surface around the minimum energy structure.

A minimum energy structure for molecularly adsorbed water was not identified because all attempts to do so resulted in dissociation.

In our conformational analysis protocol and due to simplicity reasons, only the global minimum energy structure for each drug was retained.

Although different minimum energy structures can be studied, we retained only the OPLS_2005 global minimum energy structure as representative of the calculation to simplify next modeling stages.

The search of a gaseous protein for minimum energy structures requires exploring all possible electrostatic interactions without structural restraints from hydrophobic bonding, which can slow the folding process to the extent that transient rather than stable structures may be probed in gas phase experiments on ms timescales.

The harmonic frequencies are computed from analytical derivatives for all species in order to define the minimum energy structures.

Thus the minimum energy structures obtained from simulations with random numbers are not optimal configuration of the system.

In this article, we introduce an automated routine for simulating the minimum energy structures for general GBs.

Minimum energy structures were obtained thoroughly exploring the energy landscape through the basin-hopping method, modeling interatomic interaction with the many-body Gupta potential.