Recent advances in crystallographic computing and availability of high-resolution diffraction data have made it relatively easy to solve crystal structures from powders that would have traditionally required single crystal samples. The success of direct space methods depends heavily on starting with an accurate molecular model. In this paper we address the applicability of using these methods i...

A challenge in the application of solid-state NMR spectroscopy to membrane peptides and proteins is the relatively broad line widths compared to those for solution NMR spectra. To understand the linewidth contributions to membrane protein NMR spectra, we have measured the inhomogeneous and homogeneous line widths of several well-studied membrane peptides under immobilized conditions. (13)C T(2)...

Intrinsically Disordered Proteins and Regions (IDPs/IDRs) are key components of a multitude biological processes. Conformational malleability enables IDPs/IDRs to perform very specialized functions that cannot be accomplished by globular proteins. The functional role for most these proteins is related the recognition other biomolecules regulate processes or as part signaling pathways. Depending...

Conformational flexibility in molecules can give rise to a range of functional group terminations at crystal surfaces and dynamic disorder the bulk. In this work, we explore conformational behavior drug molecule lovastatin crystallographically disordered solid through combination computational modeling spectroscopy. Gas-phase periodic quantum-chemical calculations are used study potential energ...