Research ArticleOpen accessEvery word in the titleA Quantum Mechanical Study of Structural and Electronic Dilution Effects in Paramagnetic Chemical Exchange Saturation Transfer AgentsWhelton A. Miller III, Preston B. MooreWe present a computational study of the effect of chemical modifications of the meta and para substituents in the coordinating pendant arm of a modified 1,4,7,10-tetraazacyclododecane-N, N’, N’’, N’’’-tetraamide (DOTAM) ligand on the Chemical Exchange Saturation Transfer (CEST) signal. Magnetic Resonance Imaging (MRI) is currently one of the most widely used techniques available. MRI has led to a new class … …Journal of Organic and Biomolecular Simulations, Vol. 1, Issue 1 · 11 Dec 2013 · 28,364 accessesView PDFCite
Research ArticleOpen accessIn the abstractCATION-EXCHANGE MEMBRANES WITH POLYANILINE SURFACE LAYER FOR WATER TREATMENTDinar Dilshatovich Fazullin, Gennady Vitalevich Mavrin, Michael Pavlovich SokolovIon-exchange membranes are widely used in modern technologies, particularly in the field of water treatment and make it possible to considerably reduce expenses for wastewater treatment and ensure high degree of purification. Currently, perfluorinated sulfated proton-conducting membranes are often used, such as NAFION and its Russian analogue, MF-4SK based on co-polymerization product of a perfluorinated vinyl ether with tetrafluoroethylene. However, … …American Journal of Environmental Sciences, Vol. 10, Issue 5 · 13 Sep 2014 · 7,403 accessesView PDFCite
Research ArticleOpen accessIn the abstractDensity Functional Theory Based Quantitative Structure Activity Relationship Study of 2,5-Bis(1-Aziridinyl)-p-Benzoquinones with Lymphoid LeukemiaBahjat A. Saeed, Rita S. EliasProblem statement: QSAR techniques increase the probability of success and reduce time and coast in drug discovery process. The study presented QSAR investigation on 32 bioactive aziridinylbenzoquinones that have activity against lymphoid leukemia. Approach: Molecular descriptors, molecular weight, total energy, hardness, chemical potential, electrophilicity index, HOMO and LUMO energies were calculated. Initial geometry optimizations were carried out with the AM1 … …American Journal of Applied Sciences, Vol. 7, Issue 7 · 31 Jul 2010 · 7,211 accessesView PDFCite
Research ArticleOpen accessIn the abstractPhysical Properties of Phenol Compound: Semi-empirical Calculation of Substituent Effects [Part One]Ammar A. Ibrahim, Eid A. AbdalrazaqProblem statement: Physical properties of phenol compound such as steric energy, charge of oxygen, ionization potential, dipole moment, LUMO and bond length have been calculated. Approach: All molecular geometries were minimized by quantum mechanic especially at (AM1) method was used to investigate the effect of a variety of substituents on the phenol (H, o-Cl, p-Cl, m-Cl, o-CH3, m-CH3, p-CH3, o-NH2, … …American Journal of Applied Sciences, Vol. 6, Issue 7 · 31 Jul 2009 · 7,365 accessesView PDFCite
Research ArticleOpen accessIn the abstractInformatics and Physics Models of Recognitions of DNA Replication and Their Biological ApplicationsKang Cheng, Chang Hua ZouWe initially propose concepts of Informative Intensity, Informative Response Intensity and Informative Flux, with different expressions. In a special expression of electrostatics, we describe Informative Intensity, Informative Response Intensity and Informative Flux in terms of electric field intensity, electric field force and electric field flux respectively. In a special expression of quantum mechanics, we originally propose a concept of Probability … …American Journal of Applied Sciences, Vol. 3, Issue 10 · 31 Oct 2006 · 6,869 accessesView PDFCite
Research ArticleOpen accessIn the abstractDFT Based Electrophilicity Index and QSAR study of Phenols as Anti Leukaemia AgentFarhan A. Pasha, Hemant K. Srivastava, Yakoob Beg, Pashupati P. singhDensity Functional reactivity indices based QSAR study of 49 phenol derivatives is presented in this paper. Two different models to describe the anti leukaemia activity of phenols have been made. First QSAR model includes molecular properties like molecular weight (Mw), hardness (η), chemical potential (μ), total energy, and electrophilicity index (ω). Various regression models have been made and regression quality … …American Journal of Immunology, Vol. 2, Issue 1 · 31 Mar 2006 · 7,587 accessesView PDFCite