Conformations and coherences in structure determination by ultrafast electron diffraction.

ABSTRACT: In this article we consider consequences of spatial coherences and conformations in diffraction of (macro)molecules with different potential energy landscapes. The emphasis is on using this understanding to extract structural and temporal information from diffraction experiments. The theoretical analysis of structural interconversions spans an increased range of complexity, from small hydrocarbons to proteins. For each molecule considered, we construct the potential energy landscape and assess the characteristic conformational states available. For molecules that are quasiharmonic in the vicinity of energy minima, we find that the distinct conformer model is sufficient even at high temperatures. If, however, the energy surface is either locally flat around the minima or the molecule includ

SUBMITTER: Lin MM 

PROVIDER: S-EPMC2841986 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature