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Informatics & Computing

    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.

  • Kim Baldridge

    The Baldridge group research involves development of theoretical methods for treatment of molecules in complex environments, with focus on the development of quantum mechanical-based methods, dispersion enabled density functional theory, and plane-wave GW based methodologies. Particular emphasis is on development of QM-solvation methods, QM-hybrid methods, and cost-effective single reference dynamic correlation methods. Applications span systems in gas-phase, supramolecular complexes, monolayer-surface interfaces, bulk condensed media, and structured crystalline environments.Through experimental collaborations, these tools enable better understanding of technologically and biologically important chemical structures and reaction processes. The group is part of the international team of developers of the electronic structure theory software, GAMESS.

  • Adélia Aquino

    The research in the Aquino group is based on computer simulations by means of quantum chemical methods applied to the following areas: (i) modeling basic interactions in molecular models of humic substances such as nanopores and wet regions, (ii) the interaction between mineral surfaces and different organic compounds, (iii) modeling of defect transport in DNA, (iv) excited-state proton transfer, (v) modeling of graphene defects and (vi) photovoltaic processes.

  • Anita Das

    1、Electronic an charge transfer state in stacked π-conjugated polymer chains

    2、Multireference investigations on polyradical systems and graphene defect structure.

  • Qingzhi Gao

    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.

  • Wen Bin‘Wilson’ Goh

    The Goh laboratory is focused on 1) Development of network-based algorithms for resolving idiosyncratic issues in –omics data, 2) Development of novel approaches for multi-level data integration in translational research and, 3) Development of robust biomarker and drug target prediction techniques.

  • Hans Lischka

    The research in the group of Lischka involves investigation of defect structures in materials with current applications to: grapheme nanoribbons, excitonic coupling and charge transfer in p-conjugated polymers as applied to photovoltaics, photostability of DNA; development of high-level quantum hemical methods and computer codes in the framework of COLUMBUS; full parallelization of MRCI method including analytic energyg radients and nonadiabatic couplings; onthe-fly nonadiabatic photodynamics (programsystemNEWTON-X) with application to biological systems including QM/MM approach.

  • Janak Pathak

    Research Interest: Osteoimmunology, bone biology, osteoporosis, tissue engeneering (bone and cartilage regeneration)


    My research is mainly focus on to unravle the mechanism of systemic inflammation-induced osteoporosis. 

    Fig: Mechanism of inflammation-induced osteoporosis


  • Jing Wei

    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.

  • Jing Wu

    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.

  • Yong Zhang

    The research in the group of Zhang is encompassed in the areas of chiral separation and proteomics analysis.

  • Zhang Shujun

    Precision medical;

    Early diagnosis kit of liver cancer based on third generation sequencing technology.

Informatics & Computing

    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.

  • Kim Baldridge -- Leader

    The Baldridge group research involves development of theoretical methods for treatment of molecules in complex environments, with focus on the development of quantum mechanical-based methods, dispersion enabled density functional theory, and plane-wave GW based methodologies. Particular emphasis is on development of QM-solvation methods, QM-hybrid methods, and cost-effective single reference dynamic correlation methods. Applications span systems in gas-phase, supramolecular complexes, monolayer-surface interfaces, bulk condensed media, and structured crystalline environments.Through experimental collaborations, these tools enable better understanding of technologically and biologically important chemical structures and reaction processes. The group is part of the international team of developers of the electronic structure theory software, GAMESS.

  • Adélia Aquino

    The research in the Aquino group is based on computer simulations by means of quantum chemical methods applied to the following areas: (i) modeling basic interactions in molecular models of humic substances such as nanopores and wet regions, (ii) the interaction between mineral surfaces and different organic compounds, (iii) modeling of defect transport in DNA, (iv) excited-state proton transfer, (v) modeling of graphene defects and (vi) photovoltaic processes.

  • Anita Das -- Postdoctorals

    1、Electronic an charge transfer state in stacked π-conjugated polymer chains

    2、Multireference investigations on polyradical systems and graphene defect structure.

  • Qingzhi Gao

    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.

  • Wen Bin‘Wilson’ Goh

    The Goh laboratory is focused on 1) Development of network-based algorithms for resolving idiosyncratic issues in –omics data, 2) Development of novel approaches for multi-level data integration in translational research and, 3) Development of robust biomarker and drug target prediction techniques.

  • Hans Lischka

    The research in the group of Lischka involves investigation of defect structures in materials with current applications to: grapheme nanoribbons, excitonic coupling and charge transfer in p-conjugated polymers as applied to photovoltaics, photostability of DNA; development of high-level quantum hemical methods and computer codes in the framework of COLUMBUS; full parallelization of MRCI method including analytic energyg radients and nonadiabatic couplings; onthe-fly nonadiabatic photodynamics (programsystemNEWTON-X) with application to biological systems including QM/MM approach.

  • Janak Pathak -- Postdoctorals

    Research Interest: Osteoimmunology, bone biology, osteoporosis, tissue engeneering (bone and cartilage regeneration)


    My research is mainly focus on to unravle the mechanism of systemic inflammation-induced osteoporosis. 

    Fig: Mechanism of inflammation-induced osteoporosis


  • Jing Wei

    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.

  • Jing Wu

    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.

  • Yong Zhang

    The research in the group of Zhang is encompassed in the areas of chiral separation and proteomics analysis.

  • Zhang Shujun -- Postdoctorals

    Precision medical;

    Early diagnosis kit of liver cancer based on third generation sequencing technology.