Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening

Abstract

In the first paragraph of his 1929 paper “Quantum Mechanics of Many-Electron Systems”, Dirac wrote that “The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble [...]

One‐Pot Microwave‐Assisted Synthesis, in Vitro Anti‐inflammatory Evaluation and Computer‐Aided Molecular Design of Novel Sulfamide‐Containing Bisphosphonates Derivatives

“…Nowadays, calculation‐based methods have become very popular for studying the Structure‐Activity Relationships (SAR) of compounds. Density Functional Theory ( DFT ) is one of the most widely used chemical property calculation methods in theoretical chemistry, as it allows dealing with the correlation of systems comprising a large number of electrons, almost at the cost of a Hartree‐Fock calculation [76] …”

“…Density Functional Theory (DFT) is one of the most widely used chemical property calculation methods in theoretical chemistry, as it allows dealing with the correlation of systems comprising a large number of electrons, almost at the cost of a Hartree-Fock calculation. [76] Herein, a theoretical research has investigated by employing density functional theory (DFT) at the B3LYP level with the 6-31G (d,p) basis set. Further, various parameters, geometry optimization and reactivity indices analysis are computationally calculated.…”