The computation and information technology platform is a research core based on advanced computational design, computational algorithm development, and information technology. Research investigations are typically carried out in collaboration with experimental counterparts with the goal of using computation and associated technologies to help answer questions about structure, energetics, reactivity, and mechanism as related to the pharmaceutical sciences. Research interfaces also with computer scientists through development of methods and establishment of grid computing efforts. Production platforms typically do not on their own fulfill the needs of the types of research groups in this core, which is the reason for establishing the computational facility, Arran, which provides dedicated access to a variety of computational environments tailored to the specific research needs of the users, including standard, production computing, memory intensive computing, disk intensive computing, grid solutions, and fundamental as well as innovative analysis. In order to maintain research efforts, the associated development computational laboratory infrastructure must be continually and constantly maintained. This computational laboratory can be correlated to various stages of the creative theoretical and computational research process and further grouped into special areas of use, including: new theoretical strategies (Design); implementations, software and middleware solutions, grid strategies (GridSolns); testing, validation, prediction (Computation); and, support tools for computation, verification, visualization, and analysis (Verification and Analysis). Additionally, this core exploits computation and information technology in support of teaching and service, by creating online tools for classroom environment, distance learning, and general training, and the facilitation of various efforts towards service and community.
The research of the Gao group covers medicinal chemistry and molecular targeting, synthetic chemistry and organo catalysis, and computer-aided drug design, aimed at the discovery of functional drug delivery carriers and understanding mechanisms of molecular targeting. Specific areas include a) strategies for development of small molecular anti-cancer drugs for targeted therapy, b) design and development of actively transportable small molecule drugs or protein-drug conjugates, c) discovery and development of novel drug-delivery carriers and pharmaceutics based on supramolecular chemistry, d) computer aided molecular design and modeling for innovative drug discovery and mechanistic study of drug transporters.
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Wei’s research addresses mechanisms of drug activity with associated drug design. Computational approaches (e.g., molecular docking, pharmacophore modeling, quantitative structure-activity relationship (QSAR), molecular dynamics) are used to identify and characterize putative ligand binding sites, elucidate binding mechanisms, and guide rational design of potentially new drugs.
The research in the group of Wu is encompassed in the areas of a) Pharmacoeconomics, b) Pharmaceutical Policy Evaluation, c) Health care costs, Health insurance Markets and Benefits Design, d) Comparative Effectiveness & Outcomes Research, and e) Health related Quality of Life and Health utility Research.
The research in the group of Zhang is encompassed in the areas of chiral separation and proteomics analysis.
研究方向为药理毒理学，主持国自然面上项目、973计划子课题、天津市科委项目等，近5年作为唯一通讯或最后主通讯以天津大学为第一单位在《Pharmacological Reviews》杂志(IF:18，年均发文量28篇)、《Hepatology》（IF:15, 2篇）、《Nature Communications》(IF:14)、《Journal of Experimental and Clinical Cancer Research》(IF:12)等领域内顶刊发表多篇SCI论文。担任美国毒理学会官方杂志《Toxicological Sciences》副主编、美国生物化学和分子生物学会杂志《Journal of Lipid Research》编委、国内杂志《Medicine Advances》编委等。
The computation and information technology platform is a research core based on advanced computational design, computational algorithm development, and information technology. Research investigations are typically carried out in collaboration with experimental counterparts with the goal of using computation and associated technologies to help answer questions about structure, energetics, reactivity, and mechanism as related to the pharmaceutical sciences. Research interfaces also with computer scientists through development of methods and establishment of grid computing efforts. Production platforms typically do not on their own fulfill the needs of the types of research groups in this core, which is the reason for establishing the computational facility, Arran, which provides dedicated access to a variety of computational environments tailored to the specific research needs of the users, including standard, production computing, memory intensive computing, disk intensive computing, grid solutions, and fundamental as well as innovative analysis. In order to maintain research efforts, the associated development computational laboratory infrastructure must be continually and constantly maintained. This computational laboratory can be correlated to various stages of the creative theoretical and computational research process and further grouped into special areas of use, including: new theoretical strategies (Design); implementations, software and middleware solutions, grid strategies (GridSolns); testing, validation, prediction (Computation); and, support tools for computation, verification, visualization, and analysis (Verification and Analysis). Additionally, this core exploits computation and information technology in support of teaching and service, by creating online tools for classroom environment, distance learning, and general training, and the facilitation of various efforts towards service and community.
The research of the Gao group covers medicinal chemistry and molecular targeting, synthetic chemistry and organo catalysis, and computer-aided drug design, aimed at the discovery of functional drug delivery carriers and understanding mechanisms of molecular targeting. Specific areas include a) strategies for development of small molecular anti-cancer drugs for targeted therapy, b) design and development of actively transportable small molecule drugs or protein-drug conjugates, c) discovery and development of novel drug-delivery carriers and pharmaceutics based on supramolecular chemistry, d) computer aided molecular design and modeling for innovative drug discovery and mechanistic study of drug transporters.
无内容
Wei’s research addresses mechanisms of drug activity with associated drug design. Computational approaches (e.g., molecular docking, pharmacophore modeling, quantitative structure-activity relationship (QSAR), molecular dynamics) are used to identify and characterize putative ligand binding sites, elucidate binding mechanisms, and guide rational design of potentially new drugs.
The research in the group of Wu is encompassed in the areas of a) Pharmacoeconomics, b) Pharmaceutical Policy Evaluation, c) Health care costs, Health insurance Markets and Benefits Design, d) Comparative Effectiveness & Outcomes Research, and e) Health related Quality of Life and Health utility Research.
The research in the group of Zhang is encompassed in the areas of chiral separation and proteomics analysis.
研究方向为药理毒理学，主持国自然面上项目、973计划子课题、天津市科委项目等，近5年作为唯一通讯或最后主通讯以天津大学为第一单位在《Pharmacological Reviews》杂志(IF:18，年均发文量28篇)、《Hepatology》（IF:15, 2篇）、《Nature Communications》(IF:14)、《Journal of Experimental and Clinical Cancer Research》(IF:12)等领域内顶刊发表多篇SCI论文。担任美国毒理学会官方杂志《Toxicological Sciences》副主编、美国生物化学和分子生物学会杂志《Journal of Lipid Research》编委、国内杂志《Medicine Advances》编委等。
