Alexandre Morozov

The Rockefeller University

Projects

ELECTRONIC STRUCTURE CALCULATIONS OF HYDROGEN BONDING IN BIOLOGICAL MACROMOLECULES

Lead Institution

University of Washington

Principal Investigator

David Baker

Project type

Exploratory Research

Hydrogen bonding interactions play a crucial role in stabilizing native protein conformations, and in determining specifity and stability of protein-ligand docked complexes. In force field…

ELECTRONIC STRUCTURE CALCULATIONS OF HYDROGEN BONDING IN BIOLOGICAL MACROMOLECULES

Lead Institution

University of Washington

Principal Investigator

David Baker

Project type

Exploratory Research

Hydrogen bonding interactions play a crucial role in stabilizing native protein conformations, and in determining specifity and stability of protein-ligand docked complexes. In force field…

New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of…