DescriptionSolvation strongly affects the structures and properties of molecules. Molecular simulations for many problems in chemistry, physics, and biology require an accurate depiction of solvation, and the most ubiquitous and important solvent is water. Yet, water is difficult to model in molecular simulations - fast but sometimes erroneous modeling can be done with continuum solvent models, or relatively accurate but expensive modeling can be done explicitly. Users must generally compromise accuracy and efficiency for the problem of interest. Though widespread efforts are directed at testing water models, much of this work is duplicative and incomplete. Here we propose extensive computer simulations of biomolecular solvation using XSEDE. These simulations will provide a systematic database of solvation free energies for a large and diverse set of biomolecules and conformations. This database will extend our understanding of molecular solvation and will provide a communal resource for the development of continuum solvent models, a focus of many groups throughout the field.
OrganizationSUNY at Stony Brook
DepartmentLaufer Center
Sponsor Campus GridOSG-XSEDE
Principal Investigator
Emiliano Brini
Field Of ScienceMolecular and Structural Biosciences