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computer assisted Assignments of Rotationally Resolved Molecular Spectra

Chinese Journal of Chemical Physics 2006年第1期19卷 39-42页

作者： Ling Wu Li-juan Zheng Xiao-hua Yang Yu-yan Liu Yang-qin Chena Key Laboratory of Optical and MaEnetic Resonance Spectroscopy Ministry of Education and De-partment of Physics East China Normal University ShanEhai 200062 China School of Science Hangzhou Dianzi University Hangzhou 310018 China State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics Wuhan Institute of Physics and Mathematics Chinese Academy of Science Wuhan 430071 China

A graphically oriented interactive program for assignments of rotationally resolved molecular spectra has been devised. The program functions by grouping spectral lines in term of the second difference principle. and graphing spectral intensity versus frequency in a bar graph of the selected groups, distinguished by color and/or line-type. This allows for easy detection of regular patterns buried in the observed spectrum. Furthermore, it includes a Loomis-Wood view for assisting in spectral assignments. As an example, the program was applied in assigning the molecular spectrum of the production in the discharge of PCl3 buffered by helium gas, which may belong to several species. The results suggest that the program is highly efficient and quite useful in the assignment and the analysis of molecular spectra, especially those of symmetric top, slightly asymmetric top and linear molecules. The accuracy and efficiency of this program will likely ensure its wide application in the processing of molecular spectra.

关键词： Assignment Rotationally resolved Molecular spectra computer assisted

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computer assisted orthopaedic surgery： present status and future perspectives

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Chinese Medical Journal 2010年第21期123卷 2967-2968页

作者： Kwok Sui Leung Department of Orthopaedics and Traumatology the Chinese University of Hong Kong Shatin /-Iong Kong China

The principle of navigation surgery was first adopted in neurosurgery where a mechanical rigid frame was used in the stereotactic surgery to locate a deep ganglia and tract in the brain by Clark and Horsley in 1906. The planning was based on anatomical atlas of the brain and was not patient specific. The navigation procedure was possible with a rigid mechanical frame to define the trajectory with a rigid instrument holder on a rigid fixation of the operating structure, i.e. the skull. With the advancements in 3-D medical imaging,

关键词： orthopaedic surgery computer assisted computer technology personal computer development individual frame structure used in medical ganglia based atlas deep NDI IBM CAS

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Comparative and computer assisted Drug Designing of Fatty Acids Isolated from Flowers, Leaves, Stem Bark, Root Bark and Nuts of Semecarpus anacardium L. f. （Anacardiaceae）

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Journal of Pharmacy and Pharmacology 2014年第10期2卷 582-591页

作者： Vustelamuri Padmavathi Bhattiprolu Kesava Rao Noboru Motohashi Sridhara Janardhan G. Narahari Sastry Department of Chemistry University College of Sciences Acharya Nagarjuna University Nagarjunanagar 522510 Guntur District Andhra Pradesh India Meiji Pharmaceutical University 2-522-1 Noshio Kiyose-shi 204-8588 Tokyo Japan Centre for Molecular Modeling CSIR-Indian Institute of Chemical Technology Tarnaka Hyderabad 500007 India

Objectives： Computational study will help us in reducing the experimental work. The process of drug discovery involves the designing of molecules with appropriate pharmacophores with the help of various soft wares. The purpose of this paper is to study the probable binding modes of fatty acids on fatty acids after enzymatic hydrolysis of the FAAH （fatty acid amide hydrolase） in different extracts of flowers, leaves, stem bark, root bark and nuts of Semecarpus anacardiurn L. f. by using molecular modeling study and computer assisted drug designing. Nuts yielded 20 fatty acids including saturated, ω-3 unsaturated, ω-6 unsaturated, ω-7 unsaturated and ω-9 unsaturated fatty acids. Based on IR, IH NMR, 13C NMR, MS （mass） spectrometry, GC analysis, the structural elucidation of these isolated fatty acids was established. Methods： A dataset comprising of 20 fatty acids were drawn in ChemDraw and converted into 3D-molecules with all possible tautomers and chiral centers. The minimization of molecules was carried out using PRCG （Polak-Ribiere Conjugate Gradient） method with maximum of 5000 iterations. The minimized compounds were used for protein preparation. The crystal structure of human FAAH （PDB ID： 3K84） is prepared and selected for the docking studies of 20 fatty acids using Schr6dinger docking program module.. Conclusions： In this study, we carried out the molecular docking studies in order to understand the probable binding mode of 20 fatty acids in FAAH from which we identified key active site residues for FAAH, thereby it can be used to design the novel compounds for FAAH targets.

关键词： computer assisted drug designing fatty acids Semecarpus anacardium L. f. to-unsaturated fatty acids.

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Age Estimation Using Single-Rooted Teeth of Indian Residents by Modified Kvaal’s Method:A Pilot Study

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Journal of Forensic Science and Medicine 2023年第1期9卷 53-56页

作者： Deepa Jose Deepa R Mane Soma Susan Varghese Pramod Philip Mathews Joseph Sebastian Department of Oral Pathology and Microbiology Mar Baselios Dental CollegeErnakulamKeralaIndia Department of Oral Pathology KLE VK Institute of Dental SciencesJNMC CampusBelagaviKarnatakaIndia

Background:This study aimed to create an age estimation formula with high sensitivity and specificity using the modified Kvaal’s dental radiographic *** parameters for age estimation were assessed by measuring the length and width of tooth,root,and pulp with the help of a stereomicroscope and digital image *** and Methods:Only single-rooted noncarious teeth were included.A total of 203 samples of teeth,with an age ranging from 15 to 85 years,were collected,of which only 123 samples were included in the *** of vertically sectioned teeth specimens were captured under a stereomicroscope(version SZ-790,×10 mm eyepiece),and parameters were measured using Adobe ***:Karl Pearson’s correlation coefficient was used to correlate age with the dental parameters,and step-wise regression analysis was used to derive the age estimation formula.A significant correlation of age with pulp length and root and pulp width having P<0.001 was observed,and an age estimation formula with a standard estimation error of 14 could be ***:Kvaal’s parameter in extracted single-rooted tooth showed a better reliability and reproducibility in age *** studies with a larger sample size and tooth-specific formula using principal component analysis should be considered to validate the accuracy of the present result.

关键词： computer assisted regression analysis tooth root

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