Molecular polarization potential maps of the nucleic acid bases

Abstract

-Ab initio calculations at the SCF level were carried out to compute the polarization potential map (MPP) of the nucleic acid bases: cytosine, thymine, uracil, adedine, and guanine. For this purpose, the Dunning's 9s5p basis set contracted to a split-valence, was selected to perform the calculations. The molecular polarization potential (MPP) at each point was elaluated by the difference between the interaction energy of the molecule with a unit point charge and the molecular electrostatic potential (MEP) at that p2int. MEPS and MPPS for the different molecules were computed with a density of 5 points/A* on the van der Waals surface of each molecule, defined using the van der Waals radii. Due to the symmetry of the molecules, only half the points were computed. The total number of points calculated was 558 for cytosine, 621 for thymine, 526 for uracil, 666 for adenine, have been focused on the properties of the isolated molecules. Thus, a suite of properties for the free bases have been computed in the past, including equilibrium geometries and relative energies of the different tautomers [l-161, electronic properties like charge density 117-191, dipole moments and polarizabilities [201, hydrophobicity profiles [21], pK,'s [221, absorption spectra 1231, and, more re-

The DFT and MP2 based computational scrutiny on blue-shifted H–F stretching vibrational frequencies in hydrogen-fluoride complexes with nitriles: Insights into the decisive role of intermolecular hydrogen bonding (IMHB) in ground and electronic excited states

“…It is mapping potentials created in the space around a molecule by its nuclei and electrons. The importance of MEP lies in the fact that it simultaneously displays molecular size, shape as well as positive, negative and neutral electrostatic potential regions in terms of color grading and is very useful in research of molecular structure with its physiochemical property relationship (Alkorta and Perez, 1996;Murray and Sen, 1996).…”

Conformational Study and Vibrational Spectroscopic (FT-IR and FT-Raman) Analysis of an Alkaloid-Borreverine Derivative

“…[21][22][23][24][25] The MEP is useful as an indicator of the reactive sites of a molecule that predicts the possibility of interactions with reactants. 26 The color-mapped surface generated from the cube files indicates the sites that are suitable for electrophilic and nucleophilic attack.…”

Electronic structure, hydrogen bonding and spectroscopic profile of a new 1,2,4-triazole-5(4H)-thione derivative: A combined experimental and theoretical (DFT) analysis

“…with their physiochemical attributes [64][65][66][67][68][69]. MESP helps predict the active sites of a molecule for intermolecular interactions particularly helpful in drug-design.…”