Frontier example in experimental charge density research: Experimental electrostatics of proteins

Abstract

AbstractThe experimental charge density methodology is extended to macromolecular structure and biocrystallography. Ultrahigh‐resolution diffraction data now can be collected at third‐generation synchrotron sources for well‐ordered protein crystals; the data can be refined with a more sophisticated model than the independent atom model (IAM), such as the multipolar atom. A new crystallographic program MoPro combining small molecules and macromolecular refinement method has been developed; first applications are described. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005