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 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.
