نتایج جستجو برای: semiempirical quantum mechanics

تعداد نتایج: 337980  

Journal: Nanomedicine Journal 2017

Objective(s): The novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents. Whereas carbon nanotubes (CNTs) have been discussed for nanomedicine applications and in particular as drug delivery systems. The capability of armchair (5, 5) SWCNT -based drug delivery system in the therapy of anticancer has been investigated...

Journal: :Journal of computational chemistry 2012
Paulius Mikulskis Samuel Genheden Karin Wichmann Ulf Ryde

We present a combination of semiempirical quantum-mechanical (SQM) calculations in the conductor-like screening model with the MM/GBSA (molecular-mechanics with generalized Born and surface-area solvation) method for ligand-binding affinity calculations. We test three SQM Hamiltonians, AM1, RM1, and PM6, as well as hydrogen-bond corrections and two different dispersion corrections. As test case...

The harmonic oscillator in anti de Sitter space(AdS) is discussed. We consider the harmonic oscillator potential and then time independent Schrodinger equation in AdS space. Then we apply the supersymmetric Quantum Mechanics approach to solve our differential equation. In this paper we have solved Schrodinger equation for harmonic oscillator in AdS spacetime by supersymmetry approach. The shape...

2013
Tatyana G. Karabencheva-Christova Uno Carlsson Kia Balali-Mood Gary W. Black Christo Z. Christov

Circular Dichroism (CD) spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human Carbonic Anhydrase II (HCAII), with main focus on the near-UV CD spectra of the wild-type enzyme and it seven tryptophan mutant forms, is pres...

Journal: :Journal of chemical information and computer sciences 2003
Rudolf Kiralj Márcia M. C. Ferreira

Three hundred and nine carbon-carbon, carbon-nitrogen, and carbon-oxygen pi-bond lengths in high precision crystal structures of 31 purine and pyrimidine nucleobases were related to the Pauling pi-bond order, its analogues corrected to crystal packing effects, the numbers of non-hydrogen atoms around the bond, and the sum of atomic numbers of the bond atoms. Principal Component Analysis (PCA) a...

Hooman Moradpour Nematollah Riazi, Saeid Davatolhagh,

Using the usual definitions of information and entropy in quantum gravity and statistical mechanics and the existing views about the relation between information and complexity, we examine the evolution of complexity in an ever expanding universe.

Journal: :iranian journal of chemistry and chemical engineering (ijcce) 1987
reza islampour b.t. sutcliffe

an attempt is made to show in a straightforward way how a body-fixed frame may be constructed in classical and hence in quantum mechanics for a polyatomic molecule with the aid of which the vibration-rotation behavior of the molecule may be described.

Journal: :journal of physical & theoretical chemistry 2010
m. monajjemi m. khaleghian

in this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (swcnt) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. we used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the p...

Journal: :Physical chemistry chemical physics : PCCP 2012
Jimmy Heimdal Ulf Ryde

Lately, there has been great interest in performing free-energy perturbation (FEP) at the combined quantum mechanics and molecular mechanics (QM/MM) level, e.g. for enzyme reactions. Such calculations require extensive sampling of phase space, which typically is prohibitive with density-functional theory or ab initio methods. Therefore, such calculations have mostly been performed with semiempi...

Journal: :The Journal of chemical physics 2005
Timothy J Giese Darrin M York

The present work outlines a new method for treatment of charge-dependent polarizability in semiempirical quantum models for use in combined quantum-mechanical/molecular mechanical simulations of biological reactions. The method addresses a major shortcoming in the performance of conventional semiempirical models for these simulations that is tied to the use of a localized minimal atomic-orbital...

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