Grid-based continual analysis of molecular interior for drug discovery, QSAR and QSPR

phys.org | 8/29/2017 | Staff
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A series of grid-based computational technologies for in silico virtual screening and molecular design of new drugs is proposed. The technologies are based on original CoMIn (Continual Molecular Interior analysis) software.

The grid-based analysis is done by means of a lattice construction, analogous to many other grid-based methods. Further continual elucidation of molecular structure is performed in various ways:

Terms - Interactions - Potentials - Superposition - Coulomb

In terms of intermolecular interactions potentials. This can be represented as a superposition of Coulomb, Van der Waals interactions and hydrogen bonds. All the potentials are well known continual functions and their values can be determined in all lattice points for a molecule.

In terms of quantum functions such as electron density distribution, Laplacian and Hamiltonian electron density distribution, potential energy distribution, the highest occupied and the lowest unoccupied molecular orbitals distribution and their superposition.

Calculation - Time

To reduce the calculation time...
(Excerpt) Read more at: phys.org
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