Multifunctional Hyper-Structured Molecules

1997 ◽  
Vol 488 ◽  
Author(s):  
T. Wada ◽  
Y. Zhang ◽  
T. Aoyama ◽  
Y. Kubo ◽  
H. Sasabe
Keyword(s):  
Rayleigh Scattering ◽  
Molecular Design ◽  
Phase Conjugation ◽  
Three Dimensional ◽  
Target Function ◽  
Molecular Systems ◽  
Optical Image Processing ◽  
Electro Optic ◽  
Molecular Hyperpolarizability ◽  
Cyclic Oligomers

AbstractTo fill the gap between molecular design and the architecture of three-dimensional functional structures, we propose novel hyper-structured molecules (HSMs) based on welldefined and topologically controlled molecular systems. To this end we have developed carbazole dendrimers, trimers, cyclic oligomers and chromogenic calix[4]arenes as HSMs. Photorefractivity was selected as the primary target function of these HSMs. Oligomers developed in our laboratory exhibit intrinsic photocarrier generation, transport, electro-optic, film-forming and poling properties. These multifunctional properties allow us to demonstrate optical image processing using optical phase conjugation. The topological shapes of indoaniline-derived calix[4]arenes were studied by hyper-Rayleigh scattering. The two indoaniline moieties in calix[4]arene derivatives were pre-aligned so as to enhance the net molecular hyperpolarizability. Besides dendric oligomers, cyclic oligomers can be used as a molecular platform which allows molecular level tuning of shape, size and topology for superior opto-electronic functions.

scholarly journals Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 328
Author(s):  
Raquel Álvarez-Vidaurre ◽  
Alfonso Castiñeiras ◽  
Antonio Frontera ◽  
Isabel García-Santos ◽  
Diego M. Gil ◽  
...  
Keyword(s):  
Density Functional ◽  
Glycolic Acid ◽  
Weak Interactions ◽  
Three Dimensional ◽  
Functional Theory ◽  
Molecular Systems ◽  
X Ray Crystallography ◽  
Hydroxycarboxylic Acids ◽  
Non Covalent Interactions ◽  
Covalent Interactions

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems. Finally, Hirshfeld surface analysis and Density-functional theory (DFT) calculations (including NCIplot and QTAIM analyses) have been performed to further characterize and rationalize the non-covalent interactions.

scholarly journals Molecular Design of Three-Dimensional Metal-Free A(NH4)X3 Perovskites for Photovoltaic Applications

JACS Au ◽  
2021 ◽  
Author(s):  
Jie Bie ◽  
Dai-Bei Yang ◽  
Ming-Gang Ju ◽  
Qiang Pan ◽  
Yu-Meng You ◽  
...  
Keyword(s):  
Molecular Design ◽  
Three Dimensional ◽  
Metal Free ◽  
Photovoltaic Applications

3D Structural Bioinformatics of Proteins and Antibodies: State of the Art Perspectives and Challenges

2013 ◽  
Vol 2 (3) ◽  
pp. 67-74
Author(s):  
Arianna Filntisi ◽  
Dimitrios Vlachakis ◽  
George Matsopoulos ◽  
Sophia Kossida
Keyword(s):  
Quantum Mechanics ◽  
Quantum Chemical ◽  
State Of The Art ◽  
Three Dimensional ◽  
Research Field ◽  
Important Class ◽  
Structural Components ◽  
Molecular Systems ◽  
Mechanical Methods ◽  
Harmful Substances

Proteins are an important class of biochemical molecules, as the structural components of animal and human tissue are based on them. Antibodies are proteins that play a crucial role in the preservation of life since they are produced by the body's immune system as a response to harmful substances. The modelling of proteins and antibodies in particular is a vibrant research field which facilitates the design of drugs, a process otherwise demanding in terms of time and resources. A variety of computational methods and tools are being developed towards that goal, among which are hybrid quantum chemical/molecular mechanical methods and three-dimensional antibody modelling. In this review the authors discuss the knowledge concerning proteins and antibodies, as well as the use of quantum mechanics in the simulation of molecular systems and the three-dimensional antibody modelling.

scholarly journals Bound State Solutions of Three-Dimensional Klein-Gordon Equation for Two Model Potentials by NU Method

2020 ◽  
Vol 2020 ◽  
pp. 1-10
Author(s):  
N. Tazimi ◽  
A. Ghasempour
Keyword(s):  
Gordon Equation ◽  
Scalar Potential ◽  
Laguerre Polynomials ◽  
Three Dimensional ◽  
Bound State ◽  
Molecular Systems ◽  
Klein Gordon ◽  
Linear Differential ◽  
Nu Method ◽  
Klein Gordon Equation

In this study, we investigate the relativistic Klein-Gordon equation analytically for the Deng-Fan potential and Hulthen plus Eckart potential under the equal vector and scalar potential conditions. Accordingly, we obtain the energy eigenvalues of the molecular systems in different states as well as the normalized wave function in terms of the generalized Laguerre polynomials function through the NU method, which is an effective method for the exact solution of second-order linear differential equations.

Synthesis of Dendridic NLO Chromophores for the Improvement of Order in Electro-optics

2004 ◽  
Vol 846 ◽  
Author(s):  
Jessica Sinness ◽  
Olivier Clot ◽  
Scott R. Hammond ◽  
Nishant Bhatambrekar ◽  
Harrison L. Rommel ◽  
...  
Keyword(s):  
Aspect Ratio ◽  
Electrostatic Interactions ◽  
Dipole Moments ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Quantum Calculations ◽  
Electro Optic ◽  
The Matrix ◽  
Macroscopic Domain ◽  
Nlo Chromophores

ABSTRACTPrevious research in organic electro-optics has shown dramatic increases in the hyperpolarizablity of NLO chromophores. However, this large microscopic activity has not been translated to the macroscopic domain. The polymeric electro-optic (E-O) materials continue to lack the high noncentrosymmetric order of the poled chromophores within the matrix necessary for high E-O response (r33). This deficiency of order represents one major obstacle that must be overcome before E-O device commercialization can be achieved. This lack of order is partially due to the large dipole moments of high μβ chromophores, which cause the chromophores to align in a centrosymmetric fashion through intermolecular electrostatic interactions. However, quantum calculations show that when the aspect ratio between the width and length of the chromophore system is adjusted to be greater than 1.4:1 by adding bulky side groups around the center of the chromophore, it would prevent side on pairing of the chromophores. This would cause a decrease in the large areas of centrosymmetric aggregation and thus allow for easier poling of the system. Here we report the synthesis of a nanoscale NLO architecture in which dendritic moieties have been incorporated around the center of the chromophore to give a three dimensional structure in order to achieve the 1.4:1 aspect ratio and maximize the macroscopic order of the system.

scholarly journals Mining the Information for Structure Based Drug Designing by Relational Database Management Notion

2009 ◽  
Vol 6 (4) ◽  
pp. 1047-1054
Author(s):  
R. Balajee ◽  
M. S. Dhanarajan
Keyword(s):  
Drug Discovery ◽  
Drug Targets ◽  
Three Dimensional ◽  
Chemical Properties ◽  
Structure Based Drug Design ◽  
Molecular Systems ◽  
Drug Discovery Program ◽  
And Behavior

Structure based drug design is a technique that is used in the initial stages of a drug discovery program. The role of various computational methods in the characterization of the chemical properties and behavior of molecular systems is discussed. The field of bioinformatics has become a major part of the drug discovery pipeline playing a key role for validating drug targets. By integrating data from many inter-related yet heterogeneous resources, informatics can help in our understanding of complex biological processes and help improve drug discovery. The determination of the three dimensional properties of small molecules and macromolecular receptor structures is a core activity in the efforts towards a better understanding of structure-activity relationships.

scholarly journals Design of Surfactant Protein B Peptide Mimics Based on the Saposin Fold for Synthetic Lung Surfactants

2016 ◽  
Vol 1 (3) ◽  
pp. 1-21 ◽  
Author(s):  
Frans J. Walther ◽  
Larry M. Gordon ◽  
Alan J. Waring
Keyword(s):  
Respiratory Distress Syndrome ◽  
Respiratory Distress ◽  
Distress Syndrome ◽  
Molecular Design ◽  
Lung Surfactant ◽  
Three Dimensional ◽  
Surfactant Protein ◽  
Structural Motif ◽  
Lung Surfactants ◽  
Design Synthesis

Surfactant protein (SP)-B is a 79-residue polypeptide crucial for the biophysical and physiological function of endogenous lung surfactant. SP-B is a member of the saposin or saposin-like proteins (SAPLIP) family of proteins that share an overall three-dimensional folding pattern based on secondary structures and disulfide connectivity and exhibit a wide diversity of biological functions. Here, we review the synthesis, molecular biophysics and activity of synthetic analogs of saposin proteins designed to mimic those interactions of the parent proteins with lipids that enhance interfacial activity. Saposin proteins generally interact with target lipids as either monomers or multimers via well-defined amphipathic helices, flexible hinge domains, and insertion sequences. Based on the known 3D-structural motif for the saposin family, we show how bioengineering techniques may be used to develop minimal peptide constructs that maintain desirable structural properties and activities in biomedical applications. One important application is the molecular design, synthesis and activity of Saposin mimics based on the SP-B structure. Synthetic lung surfactants containing active SP-B analogs may be potentially useful in treating diseases of surfactant deficiency or dysfunction including the neonatal respiratory distress syndrome and acute lung injury/acute respiratory distress syndrome.

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