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光谱学与光谱分析 2017年第9期37卷 2984-2988页

作者： C.Charanya s.sampathkrishnan N.Balamurugan Research scholar Department of PhysicsSri Venkateshwara College of Engineering Department of Physics Sri Venkateswara College of Engineering Department of Physics Dhanalakshmi College of Engineering

The molecular structure of(1s,2R)-2-amino-1-phenylpropan^(-1)-ol(abbreviated as 2APPO)conformers have been studied in the gas *** Bond Orbital Analysis and Non Linear Optical properties of 2APPO have been performed by DFT level of theory using B3LYP/6-311++G(d,p)basis *** atomic charges,electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO)analysis,Natural Population Analysis(NPA) and Non Linear Optical(NLO)properties have been constructed at B3LYP/6-311++G(d,p)level to underst and the optical properties.

关键词：波长解调边缘滤波法干涉型光纤传感器啁啾光栅

Vibrational spectroscopic study of N-[4-[1-Hydroxy-2-[(1-Methyl Ethyl)Amino]Ethyl]Phenyl]Methane sulfonamide

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光谱学与光谱分析 2016年第3期36卷 880-886页

作者： N.Balamurugan s.sampathkrishnan C.Charanya Department of Physics Sri Lakshmi Ammaal Engineering College Department of Physics Sri Venkateswara College of Engineering Research scholar Department of PhysicsSri Venkateshwara College of Engineering

The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfonamide(HPAEPMs)*** calculations were performed by ab initio Density Functional Theory(DFT)method using 6-31G(d,p)basis *** complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution(PED).The results of the calculations were applied to simulated spectra of the title compound,which show excellent agreement.

关键词： FT-IR FT-Raman DFT Vibrational analysis

Natural Bond Orbitals(NBO),Natural Population Analysis,Mulliken Analysis of Atomic Charges of L-Alaninium Oxalate

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光谱学与光谱分析 2016年第8期36卷 2721-2724页

The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate(LAO)have been recorded and *** fundamental vibrational wave numbers intensities of vibrational bands and optirmized geometrical parameters of the compound were evaluated using DFT(B3LYP)method with 6-31+-G(d,p)basis *** Bond Orbital(NBO)and Natural Population Analysis(NPA)analysis for the LAO compound was carried *** population analyses on atomic charges were also calculated.

关键词： LAO DFT NBO NCA

Natural Bond Orbitals(NBO),Natural Population Analysis,Mulliken Analysis of Atomic Charges of 2-[(2,3-Dimethylphenyl)Amino]Benzoic Acid

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光谱学与光谱分析 2016年第4期36卷 1273-1276页

The spectroscopic properties of the FT-IR and FT-Raman spectra of the 2-[(2,3-dimethylphenyl)amino]benzoic acid(DMPABA)compound have been recorded in the region 4 000~400cm^(-1).The molecular structure,vibrational wavenumbers were calculated using DFT(B3LYP)method with 6-31G(d,p)and 6-311++G(d,p)basis *** Geometrical structure,vibrational frequencies,corresponding vibrational assignments of 2-[(2,3-dimethylphenyl)amino]benzoic acid(DMPABA)have been investigated experimentally and theoretically using Gaussian03 software *** detailed Molecular orbital calculation such as Natural Bond Orbitals(NBO),Natural Population Analysis(NPA)and Mulliken analysis of atomic charges is also calculated.

关键词： dmpaba DFT NBO NPA

Natural Bond Orbital(NBO),Natural Population Analysis and Mulliken Analysis of Atomic Charges of 4-Amino-3-Phenylbutanoic Acid

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光谱学与光谱分析 2019年第3期39卷 977-981页

The Molecular structure of 4-Amino-3-phenylbutanoic acid conformers have been studied in the gas phase. Natural Bond Orbital Analysis(NBO) and Mulliken analysis of atomic charges of 4-Amino-3-phenylbutanoic acid have been performed by DFT level of theory using B3 LYP/6-311++G(d,p) basis set. The atomic charges, electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO) analysis and Natural Population Analysis(NPA) have been constructed at B3 LYP/6-311++G(d,p) level.

关键词： DFT NBO NPA

Quantum Chemical Vibrational study, FTIR and FT-Raman spectra of 1,3-Diphenyl Propenone

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光谱学与光谱分析 2019年第12期39卷 3932-3939页

作者： Revathi Haldorai M.Thirumalaikumar s.sampathkrishnan C.Charanya N.Balamurugan Department of Chemistry Karpagam Academy of Higher EducationEachanariCoimbatore641021Tamil NaduIndia Department of Applied Chemistry Sri Venkateswara College of EngineeringSriperumbudur602105Tamil NaduIndia Department of Applied Physics Sri Venkateswara College of EngineeringSriperumbudur602105Tamil NaduIndia Research scholar Department of Applied PhysicsSri Venkateshwara College of EngineeringSriperumbudur 602105TamilnaduIndia Department of Physics Dhanalakshmi College of EngineeringTambaramChennaiTamilnaduIndia

The Fourier Transform Infrared(FTIR)and Fourier transform Raman(FT-Raman)spectra of 1,3-Diphenyl Propenone were recorded in the regions 4000~400 and 4000~100 cm^-1,respectively,in the solid *** electronic energy,geometrical structure,harmonic vibrational spectra was computed at the DFT/6-31G(d,p)and three parameter hybrid functional Lee-Yang-Parr/6-31G(d,p)levels of *** vibrational studies were interpreted in terms of potential energy distribution(PED).The results were compared with experimental values with the help of scaling *** of the modes have wave numbers in the expected range and are in good agreement with computed values and also the molecular properties of Mulliken population analysis have been ***,thermodynamic properties were performed.

关键词： FTIR FT-Raman Vibrational spectra PED

Detection and clearance in Alzheimer’s disease: leading with illusive chemical, structural and morphological features of the targets

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Neural Regeneration Research 2024年第3期19卷 497-498页

作者： Luís Gales i3s−Instituto de Investigação e Inovação em saúde Rua Alfredo AllenPortoPortugal(Gales L)IBMC−Instituto de Biologia Molecular e CelularUniversidade do PortoRua Alfredo AllenPortoPortugal ICBAs−Instituto de Ciências Biomédicas Abel salazar Rua de Jorge Viterbo FerreiraPortoPortugal

Highly specific interactions between biomolecules,such as antigen-antibody,protein-ligand,or nucleic acid base pair complementary are on the basis of the organization of complex *** same principles may be tentatively used in molecular medicine for diagnosis and therapeutics.A molecule can be designed to selectively bind a protease and thereby inhibit the production of a peptide that forms toxic aggregates in the brain or an antibody may be produced to bind specifically to that peptide for detection or clearance ***,interference in biological systems is not that *** a start there is the inhibition of the physiological role of the protease;moreover,several cleavage fragments may be produced,which may continue to diverge due to putative post-translational modification and self-assembly processes,hiding the toxic target in a“soup”of peptide species varying in size,structure and chemical composition.A perspective of the current status and challenges in targeting peptide species for diagnosis and treatment in the context of Alzheimer’s disease is given.

关键词： Alzheimer diagnosis thereby

Astrophysical s-factor and reaction rate for 15N(p,γ)16O within the modified potential cluster model

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Chinese Physics C 2024年第4期48卷 130-145页

作者： s.B.Dubovichenko A.s.Tkachenko R.Ya.Kezerashvili N.A.Burkova B.M.Yeleusheva Fesenkov Astrophysical Institute 050020 AlmatyKazakhstan New York City College of Technology City University of New YorkBrooklyn11201 New YorkUSA Graduate school and University Center City University of New York10016 New YorkUSA al-Farabi Kazakh National University 050040 AlmatyKazakhstan

We study radiative p^(15)N capture on the ground state of ^(16)O at stellar energies within the framework of a modified potential cluster model(MPCM)with forbidden states,including low-lying *** investigation of the ^(15)N(p,γ0)^(16)O reaction includes the consideration of ^(3)s_(1) resonances due to E1 transitions and the contribution of the ^(3)P_(1) scattering wave in the p+^(15)N channel due to the ^(3)P_(1)→^(3)P_(0)M1 *** calculated the astrophysical low-energy s-factor,and the extrapolated s(0)turned out to be within 34.7−40.4 keV·*** important role of the asymptotic constant(AC)for the ^(15)N(p,γ0)16O process with interfering ^(3)s_(1)(312)and ^(3)s_(1)(962)resonances is elucidated.A comparison of our calculation for the s-factor with existing experimental and theoretical data is addressed,and a reasonable agreement is *** reaction rate is calculated and compared with the existing *** has negligible dependence on the variation of AC but shows a strong impact of the interference of ^(3)s_(1)(312)and ^(3)s_(1)(962)resonances in reference to the CNO Gamow windows,especially at low *** estimate the contribution of cascade transitions to the reaction rate based on the exclusive experimental data from ***.C.85,065810(2012).The reaction rate enhancement due to the cascade transitions is observed from T_(9)>0.3 and reaches the maximum factor~1.3 at T_(9)=*** present the Gamow energy window and a comparison of rates for radiative proton capture reactions ^(12)N(p,γ)^(13)O,^(13)N(p,γ)^(14)O,^(14)N(p,γ)^(15)O,and ^(15)N(p,γ)^(16)O obtained in the framework of the MPCM and provide the temperature windows,prevalence,and significance of each process.

关键词： low and astrophysical energies p^(15)N system thermonuclear reaction rate potential cluster model CNO-cycle

The Ca^(2+)-sensing receptor and the pocketome:comparing nature's complexity with human intervention in receptor modulation

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signal Transduction and Targeted Therapy 2024年第8期9卷 3153-3154页

作者： Edda s.F.Matthees Carsten Hoffmann Institut fur Molekulare Zellbiologie CMB-Center for Molecular BiomedicineUniversitatsklinikum JenaHans-Knoll StraBe 2D-07745 JenaGermany Friedrich-schiller-Universitat Jena Hans-KnollStraBe2D-07745 JenaGermany

In a recent paper published in Nature,the relatively understudied Ca^(2+)-sensing,receptor(CasR)within the Gprotein-coupled receptor(GPCR)family C,gained attention due to pioneering research led by Georgios skiniotis ... 详细信息

关键词： stanford gained skin

The autophagy protein Atg9 functions in glia and contributes to parkinsonian symptoms in a Drosophila model of Parkinson’s disease

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Neural Regeneration Research 2024年第5期19卷 1150-1155页

作者： shuanglong Yi Linfang Wang Margaret s.Ho shiping Zhang school of Life science and Technology ShanghaiTech UniversityShanghaiChina College of Life sciences University of Chinese Academy of SciencesBeijingChina

Parkinson’s disease is a progressive neurodegenerative disease characterized by motor deficits,dopaminergic neuron loss,and brain accumulation ofα-synuclein aggregates called Lewy *** in protein degradation pathways,such as autophagy,has been demonstrated in neurons as a critical mechanism for eliminating protein aggregates in Parkinson’s ***,it is less well understood how protein aggregates are eliminated in glia,the other cell type in the *** the present study,we show that autophagy-related gene 9(Atg9),the only transmembrane protein in the autophagy machinery,is highly expressed in Drosophila glia from adult *** from immunostaining and live cell imaging analysis reveal that a portion of Atg9 localizes to the trans-Golgi network,autophagosomes,and lysosomes in ***9 is persistently in contact with these *** glial atg9 reduces the number of omegasomes and autophagosomes,and impairs autophagic substrate *** suggests that glial Atg9 participates in the early steps of autophagy,and hence the control of autophagic ***,loss of glial atg9 induces parkinsonian symptoms in Drosophila including progressive loss of dopaminergic neurons,locomotion deficits,and glial *** findings identify a functional role of Atg9 in glial autophagy and establish a potential link between glial autophagy and Parkinson’s *** results may provide new insights on the underlying mechanism of Parkinson’s disease.

关键词： Atg9 autophagy glia Parkinson’s disease