Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...

A systematic study has been performed of the proton affinity of a large family of agonists and antagonists of the α1-adrenoceptor at the B3LYP/6-31G* level of theory. After a conformational search, all the N atoms were considered as protonation sites and protonation energy values were determined. The inclusion of solvation by means of the Onsager model yielded stabilization in the proton affini...

Hydrogen bond networks are key elements of protein structure and function but have been challenging to study within the complex protein environment. We have carried out in-depth interrogations of the proton transfer equilibrium within a hydrogen bond network formed to bound phenols in the active site of ketosteroid isomerase. We systematically varied the proton affinity of the phenol using diff...

We present a hierarchical topical segmenter for free text. Hierarchical Affinity Propagation for Segmentation (HAPS) is derived from a clustering algorithm Affinity Propagation. Given a document, HAPS builds a topical tree. The nodes at the top level correspond to the most prominent shifts of topic in the document. Nodes at lower levels correspond to finer topical fluctuations. For each segment...

Proton-bound heterodimers of substituted benzamides 1-15 and N,N-dimethyl benzamides 16-30, respectively, with a series of reference bases were generated under chemical ionization conditions. Their dissociation into the protonated amide AH(+) and protonated reference base BH(+) was studied by metastable ion techniques and by collision-induced dissociation (CID) to examine substituent effects on...

Regulation of transport of D-glucose and D-fructose was studied in Kluyveromyces marxianus grown in continuous culture. Both substrates could be transported by at least two different transport systems, low-affinity transport and high-affinity proton-sugar symport. The low-affinity transporter, specific for both glucose and fructose, was constitutively present and was apparently not regulated by...