Some Methods Of Chemoinformatics Of Application In Ionic Liquid And Biology

Along with the development of computer chemistry and chemical information, chemoinformatics was formed.The research area of chemoinformatics is very wide and content is abundant.The development of chemoinofrmatics is fit for all the other branch subjects,especially for analytical chemistry,environmental chemistry,pharmaceutical chemistry,organic chemistry,chemical engineering.It was applicated in the data treatment of ionic liquid and biology in this paper.The main works of this paper-were as follows:Partâ… :IntroductionThis part related the developing history of molecular modelling,analysis of gene order and support vector machine,introduced molecular docking basic mathematical theory and its requirements of geometry and energy in detail.Some ways of optimization are illustrated.The applications in drug design,pharmacological research and exploring life system were included.Support vector machine'principle was related and its applications in analytical chemistry was included.Sixty six references were cited in this part.Partâ…¡:Study on the Binding Mode Between Coxsackievirus A9, Echovirusl and Disoxaril by Molecular DockingIn this study,CoxsackievirusA9 and Echovirusl were selected as research object to to discuss mainly influencing factors of their interaction with disoxaril from molecular structure.The intermolecular interactions were simulated by molecular modelling.Active sites were got which are Tyr146,Iso144 and Thr97,meanwhile,binding model of disoxari-protein complex,hydrogen bonds and the interaction energy between the receptors and the ligand were elucidated using the known crystal structures of receptors. The investigations in this work provide worthy information to design and filter medicine molecules. Partâ…¢:Study on Ionic Liquid' viscosityWe established model by trainning two kinds of parameters(descriptors) that can influence the ionic liquid'viscosity.The model was applied to predicte three types of ionic liquid' viscosity.The proposed model had the good accuracy in predicting ionic liquid' viscosity.At last the relationship between structure of ionic liquid and viscosity of ionic liquid was discussed.This simulation result shows that it is suceessful for the proposed support vector machine model to be used in it.So a new method and theory is provided in the prediction of ionic liquid' viscosity.Partâ…£:Analysis of Orthoptera' gene OrderTo date,there has been relatively little researches on the complete sequence of orthoptera,and moreover,people mainly focus on reporting genome'complete sequence. In this study,the only five complete mitochondrial genomes of orthoptera in GenBank were analyzed by Matlab informatics tool box,similarity of five genome' complete sequences were definited,the number of nucleotide and amino acid were count using sequence statistical function.Lastly,the ORF was found.In this paper,the mechanism of viruses and inhibitor(disoxaril-EV1,disoxaril-CAV9) was mainly investigated by molecular docking method.The good active sites of viral protein were predicted which are Tyr146,Iso144 and Thr97.the best binding modes, electrostatic interactions(H-bonds) and binding affinity were also obtained.Model which is based support vector machine was set up to predict the ionic liquid'viscosity.The result shows this model is steady and has good prediction precision.At last,The mitochondrial genomes were analyzed by Matlab informatics tool box,based on the only five complete mitochondrial genomes in GenBank.Similarity of five genome' complete sequences were definited.