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Experimental and computational correlation and prediction on herbicide resistance for acetohydroxyacid synthase mutants to Bispyribac

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Science China Chemistry 2013年第3期56卷 286-405页

作者： HE YinWu NIU CongWei LI Hank WEN Xin XI Zhen State Key Laboratory of Elemento-Organic Chemistry

Bispyribac is a widely used herbicide that targets the acetohydroxyacid synthase(AHAS) *** in AHAS have caused serious herbicide resistance that threatened the continued use of the *** far,a unified model to decipher herbicide resistance in molecular level with good prediction is still *** this paper,we have established a new QSAR method to construct a prediction model for AHAS mutation resistance to herbicide Bispyribac.A series of AHAS mutants concerned with the herbicide resistance were constructed,and the inhibitory properties of Bispyribac against these mutants were *** 3D-QSAR method has been transformed to process the AHAS mutants and proposed as mutation-dependent biomacromolecular QSAR(MB-QSAR).The excellent correlation between experimental and computational data gave the MB-QSAR/CoMFA model(q2=0.615,r2=0.921,r2 pred=0.598) and the MB-QSAR/CoMSIA model(q2=0.446,r2=0.929,r2 pred=0.612),which showed good prediction for the inhibition properties of Bispyribac against AHAS *** MB-QSAR models,containing the three-dimensional molecular interaction diagram,not only disclose to us for the first time the detailed three-dimensional information about the structure-resistance relationships,but may also provide further guidance to resistance mutation ***,the molecular interaction diagram derived from MB-QSAR models may aid the resistance-evading herbicide design.

关键词： MB-QSAR resistance prediction herbicide resistance Bispyribac-sodium acetohydroxyacid synthase

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Experimental and computational correlation and prediction on herbicide resistance for acetohydroxyacid synthase mutants to Bispyribac

引用

Science China(Physics,Mechanics & Astronomy) 2013年第3期56卷 286-295页

Bispyribac is a widely used herbicide that targets the acetohydroxyacid synthase （AHAS） enzyme. Mutations in AHAS have caused serious herbicide resistance that threatened the continued use of the herbicide. So far, a unified model to decipher herb- icide resistance in molecular level with good prediction is still lacking. In this paper, we have established a new QSAR method to construct a prediction model for AHAS mutation resistance to herbicide Bispyribac. A series of AHAS mutants concerned with the herbicide resistance were constructed, and the inhibitory properties of Bispyribac against these mutants were meas- ured. The 3D-QSAR method has been transformed to process the AHAS mutants and proposed as mutation-dependent biom- acromolecular QSAR （MB-QSAR）. The excellent correlation between experimental and computational data gave the MB-QSAR/CoMFA model （q2 = 0.615, P = 0.921, F2pred = 0.598） and the MB-QSAR/CoMSIA model （q2 = 0.446, r2 = 0.929, r2pred = 0.612）, which showed good prediction for the inhibition properties of Bispyribac against AHAS mutants. Such MB-QSAR models, containing the three-dimensional molecular interaction diagram, not only disclose to us for the first time the detailed three-dimensional information about the structure-resistance relationships, but may also provide further guidance to resistance mutation evolution. Also, the molecular interaction diagram derived from MB-QSAR models may aid the resistance-evading herbicide design.

关键词： MB-QSAR resistance prediction herbicide resistance Bispyribac-sodium acetohydroxyacid synthase

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Uncertainty Analysis in CFD for resistance

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Journal of Shipping and Ocean Engineering 2017年第5期7卷 192-202页

作者： WANG Zhongcheng LIU Xiaoyu ZHANG Shenglong XU Leping ZHOU Peilin MMC of Shanghai Maritime University Shanghai 201306 China Strathclyde University Glasgow G40LZ UK

Based on the Latin square design of statistics, the thickness of first boundary layer, the turbulence model and the cell number were taken as the three main factors of uncertainty in CFD （computational fluid dynamics）. Total resistance of hull was calculated and the flow field around the hull was simulated by CFD method. Then, the influence of uncertainty factors on the hull resistance was discussed by regression analysis with trimmed mesh and overset mesh. Through a series of calculation and analysis, the optimal calculation method was put forward, and the relevant parameters of the calculation were determined. Thirdly, the total resistance of different speed was calculated by using these two kinds of grids, which were in good agreement with the experimental results. Finally, according to the ITTC recommended procedures, uncertainty analysis in CFD was carried out with the numerical results of the total resistance by three sets of grids with uniform refinement ratio rG = √2. Then the modified resistance was compared with the experimental result, which improved the accuracy of the resistance prediction.

关键词： resistance prediction Latin square design regression analysis trimmed mesh overset mesh.

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