The interaction of anticancer drug Sn (CH3)2(N-acetyl-L-cysteinate) with carbon nanotube (CNT)is investigated by Quantum chemical ab initio calculations at FIF/ (LanL2DZ+STO-3G) and HF/(LanL2DZ+6-31G) levels in gas phase and solution. The solvent effect is taken into account viathe self-consistent reaction field (SCRF) method. Carbon nanotubes can act as a suitable drugdelivery vehicle for inte...

In earlier studies (Gross and Seybold, Int J Quantum Chem, 2001, 85, 569; Gross et al., Int J Quantum Chem, 2002, 90, 445), it was shown that variations in several calculated quantum chemical charge and energy parameters were strongly correlated with the pKa variations in a set of substituted phenols. Here, we examine whether this approach can be extended to the pKas of a diverse set of more co...

A combination of atomic correlation statistics and quantum chemical calculations are shown to predict biological function. In the present study, various antigenic peptide-Major Histocompatibility Complex (pMHC) ligands with near-identical stereochemistries, in complexation with the same T cell receptor (TCR), were found to consistently induce distinctly different quantum chemical behavior, dire...

Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale computing. Based on the variational eigensolver (VQE) with unitary coupled cluster ansatz, we demonstrate that partitioning Hilbert space made possible by point group symmetry molecular systems greatly reduces number operators confining search within a subspace. In addition, found instead i...

Non-covalent π-π interactions are central to chemical and biological processes, yet the full understanding of their origin that would unite the simplicity of empirical approaches with the accuracy of quantum calculations is still missing. Here we employ a quantum-mechanical Hamiltonian model for van der Waals interactions, to demonstrate that intermolecular electron correlation in large supramo...

at the present study, different properties of sarin with the formula [(ch3)2cho]ch3pof was studiedin gas phase. geometrical optimizations of sarin, single point calculation, nmr and electricalparameters were carried out in gas phase with the hartee -fock method coupled to 6-31g* basis setsfor all atoms. the results obtained from a comparison between tables and charts came up fordiscussion and a...

In this paper a correlation between performance of corrosion inhibitors and quantum chemical, thermodynamic parameters has been made. The Quantum chemical calculations were done using semi-empirical method (PM3). The Inhibition efficiency (IE) is predicted for some Nitrogen Sulfur compounds. The electronic parameters entering our model are the energy of the highest occupied molecular orbital EH...

We obtain the parameters of the exciton scattering (ES) model from the quantum-chemical calculations of the electronic excitations in simple phenylacetylene-based molecules. We determine the exciton dispersion and the frequency-dependent scattering matrices which describe scattering properties of the molecular ends as well as of meta- and orthoconjugated links. The extracted functions are smoot...

In the present study we use quantum-chemical calculations to investigate how the reactivity of vinyl sulfone-based compounds can be modified from an irreversible to a reversible reaction with thiols. Based on the predictions from theory, an array of nine different vinyl sulfones with systematically varying substitution pattern was synthesized and their crystal structures were determined. Subseq...