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 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.
1、Electronic an charge transfer state in stacked π-conjugated polymer chains
2、Multireference investigations on polyradical systems and graphene defect structure.
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.
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.
The areas of my expertise are the study of mechanism, reactivity and selectivity of reactions in gas phase and in solutions by applying unimolecular and bimolecular reaction theories (TST, RRKM etc.); molecular dynamics, gas-phase kinetics, Quantum Chemistry, modeling solvent effects, description of molecular interactions, Organic synthesis, biomolecular simulations (protein engineering), and the study of molecular structure, NMR, Vibrational, UV-Vis molecular spectroscopy and charge transfer properties of organic compounds and complexes. I have got a hands-on experience in the use of Gaussian, MOPAC, TURBOMOLE, COLUMBUS, ADF, Spartan, HyperChem, Rosetta, VMD, Chimera, GaussView, ChemCraft and other software packages.
Current Research Projects
· Quantum Chemical methods for docking simulations of Cholera toxin: towards developing new inhibitors.
· Defects in π-conjugated polyradical circum-coronenes by spin-flip calculations.
· Engineering of proteins and biomimetics with potential in diagnostic and vaccine for HIV−1 and ZIKV.
· Optical and electronic properties of Lanthanum doped SnO2-TiO2 nanoparticles.
· Design of organocatalysts, axillary chiral agents and blocking species to the nitro group.
· Modeling the solvent effects on the mechanism, reactivity and selectivity of methylation of nitronates [R1R2CNO2]− reactions.
· Direct dynamics of the [R1R2CNO2]– + CH3I reactions using Specific Reaction Parameterization (SRP) approach: Parameterization of semiempirical RM1 method.
· Reconciling theory and experiment regarding the reaction mechanism of nucleophilic displacements with dimethyl sulfite in the gasphase.
· Unusual electronic spectra of constrained hydrocarbons containing (quasi)planar tretracoordinated carbon.
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.
研究方向为疾病药物靶点发现、疾病诊断、安全评价等，承担和参与国家自然科学基金面上项目以及科技部、中医药管理局等重大研发计划，近5年作为主通讯作者在Hepatology、Nature Communications、JECCR等杂志上发表多篇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。
Precision medical;
Early diagnosis kit of liver cancer based on third generation sequencing technology.
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 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.
1、Electronic an charge transfer state in stacked π-conjugated polymer chains
2、Multireference investigations on polyradical systems and graphene defect structure.
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.
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.
The areas of my expertise are the study of mechanism, reactivity and selectivity of reactions in gas phase and in solutions by applying unimolecular and bimolecular reaction theories (TST, RRKM etc.); molecular dynamics, gas-phase kinetics, Quantum Chemistry, modeling solvent effects, description of molecular interactions, Organic synthesis, biomolecular simulations (protein engineering), and the study of molecular structure, NMR, Vibrational, UV-Vis molecular spectroscopy and charge transfer properties of organic compounds and complexes. I have got a hands-on experience in the use of Gaussian, MOPAC, TURBOMOLE, COLUMBUS, ADF, Spartan, HyperChem, Rosetta, VMD, Chimera, GaussView, ChemCraft and other software packages.
Current Research Projects
· Quantum Chemical methods for docking simulations of Cholera toxin: towards developing new inhibitors.
· Defects in π-conjugated polyradical circum-coronenes by spin-flip calculations.
· Engineering of proteins and biomimetics with potential in diagnostic and vaccine for HIV−1 and ZIKV.
· Optical and electronic properties of Lanthanum doped SnO2-TiO2 nanoparticles.
· Design of organocatalysts, axillary chiral agents and blocking species to the nitro group.
· Modeling the solvent effects on the mechanism, reactivity and selectivity of methylation of nitronates [R1R2CNO2]− reactions.
· Direct dynamics of the [R1R2CNO2]– + CH3I reactions using Specific Reaction Parameterization (SRP) approach: Parameterization of semiempirical RM1 method.
· Reconciling theory and experiment regarding the reaction mechanism of nucleophilic displacements with dimethyl sulfite in the gasphase.
· Unusual electronic spectra of constrained hydrocarbons containing (quasi)planar tretracoordinated carbon.
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.
研究方向为疾病药物靶点发现、疾病诊断、安全评价等，承担和参与国家自然科学基金面上项目以及科技部、中医药管理局等重大研发计划，近5年作为主通讯作者在Hepatology、Nature Communications、JECCR等杂志上发表多篇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。
Precision medical;
Early diagnosis kit of liver cancer based on third generation sequencing technology.
