Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering.

We present a systematic approach for the identification of statistically relevant conformational macrostates of organic molecules from molecular dynamics trajectories. The approach applies to molecules characterized by an arbitrary number of torsional degrees of freedom and enables the transferability of the macrostates definition across different environments. We formulate a dissimilarity measure between molecular configurations that incorporates information on the characteristic energetic cost associated with transitions along all relevant torsional degrees of freedom.

Outcomes after the Stainsby procedure in the lesser toes: an alternative procedure for the correction of rigid claw toe deformity.

Clawing of the digits is a deformity seen both in patients with and without rheumatoid arthritis, resulting in pain and deformity in the forefoot. After failure of conservative treatment, the Stainsby procedure is one surgical option for severe clawing and metatarsalgia in both rheumatoid and nonrheumatoid feet. Results from the originating authors (G.