Free energy predictions electronic structure calculations

As discussed below in detail, first-principles electronic structure calculations have provided accurate predictions of the reaction pathways and the corresponding energy barriers, not only for the first step of hydrolysis of cocaine free base at the benzoyl ester group, but also for the entire reaction processes of hydrolysis of cocaine free base at both the benzoyl ester and methyl ester groups. 

Here, we review how the development of SAXS as a structural technique is driven by advances in computer algorithms that allow to reconstruct low-resolution electron density maps ab initio from scattering profiles. In addition, we delineate how these low-resolution models can be used in free energy electrostatics calculations. Finally, we discuss how one can exploit the hierarchical nature of RNA folding by combining the low resolution, global information provided by SAXS with local information on RNA structure, from either experiments or state-of-the-art RNA structure prediction algorithms, to further increase the resolution and quality of models obtained from SAXS. 

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