Collaborative Research: CRIF: CRF: Extensible Cyberenvironments for Empirical and Semiempirical Hamiltonian Parameter Optimization and Dissemination

Cyberenvironments will be created to automate the process of parametrization for classical molecular mechanics (MM) and semi-empirical (SE) Hamiltonians and allow for wide dissemination of the developed parameters. Project goals include an extensible cyberenvironment for i) the rapid and systematic parametrization of novel hamiltonians and ii) the systematic extension of currently available models, with the resulting parameters sets from both i) and ii) to be made available via the cyberenvirontment. The integrated environment will include a database of experimental and quantum mechanical reference data to be used in the parametrization process along with computational resources for data acquisition, automatization of QM reference data generation and automatization of parameter optimization processes. GridChem Computational Chemistry Grid will serve as the computational cyberinfrastructure for Quantum Chemical and Molecular Mechanics services and will include workflows from which specific parametrization schemes will be created and executed. Workflow management tools specific to generating QM reference data, monitoring parameter optimization and analysis will be implemented and will include interfaces allowing for expert intervention in the parametrization process. Many existing popular MM and SE Hamiltonians will be integrated from which a wide range of parameters encompassing biological, organic and inorganic species will be accessible for direct use or further optimization. The infrastructure will be extensible in terms of data sources and energy functions allowing for its applicability in any parametrization scheme.