Stereopositional Outcome in the Packing of Dissimilar Aromatics in Designed β‐Hairpins

A popular strategy in the de novo design of stable β‐sheet structures for various biomedical applications is the incorporation of aromatic pairs at the non‐hydrogen‐bonding (NHB) position. However, it is important to explicitly understand how aryl pair packing at the NHB region is coordinated with backbone structural rearrangements, and to delineate the benefits and drawbacks associated with stereopositional choice of dissimilar aromatic pairs. Here, we probe the consequences of flipped Trp/Tyr pairs by using engineered permutants at the NHB position of dodecapeptide β‐hairpins, proximal and distal to the turn. Extensive conformational analysis of these peptides using NMR and CD spectroscopy reveal that a classic Edge‐to‐Face and Face‐to‐Edge geometry at the proximal and distal aromatic pairs, respectively, in YW‐WY, is the most stabilizing. Such a preferred packing geometry in YW‐WY results in a highly twisted β‐sheet backbone, with Trp always providing a ‘Face’ orientation to its dissimilar aromatic partner Tyr. Flipping the proximal and/or distal aromatic pair distorts the ideal T‐shaped geometry, and results in alternate aryl arrangements that can adversely affect strand twist and β‐sheet stability. Our study reveals the existence of a strong stereopositional influence on the packing of dissimilar aromatic pairs. Our findings highlight the importance of modeling physical interaction forces while designing protein and peptide structures for functional applications.     

Mechanism of N-vinylcarbazole polymerization on Co(II)–13X molecular sieve

Kinetics of polymerization of N-vinylcarbazole over Co(II)-13X molecular sieves in toluene have been studied. The rate of polymerization (R_p) has been found to be second order with respect to percent exchange level of Co(II) and also to the NVC concentration at all the reaction temperatures of 40, 50 and 60°C. The rate increases with decreasing pH of the original exchanging salt solution up to a pH of about 3.5, beyond which it falls. The overall activation energy of polymerization has been found to decrease with increase in monomer concentration, exchange level of Co(II), and the hydrogen ion concentration of the original exchange solution. Average degree of polymerization also follows a similar trend. A mechanism of polymerization involving simultaneous propagation on both metal ion Co(II) and proton on a zeolite surface has been suggested. The two propagation routes are characterized by an average activation energy of 10.36 kcal/mol and 5.40 kcal/mol on the metal ion and proton centers, respectively.     

Synthesis and Antimicrobial Activity of Some Novel 7-Chloro-4-aminoquinoline Derivatives

Russian Journal of General Chemistry - A number of novel 7-chloro-4-aminoquinoline derivatives have been efficiently synthesized by nucleophilic aromatic substitution reaction of...     

Post-buckling of cantilever columns having variable cross-section under a combined load

Post-buckling of a cantilever column is examined under a combined load consisting of a tip-concentrated load and a distributed axial load, through dynamic formulation. The formulation of the problem is based on the moment–curvature relationship. The two-point boundary value problem described by the governing equations is dependent on the frequency parameter and the two load parameters. The buckling loads are those loads at which the eigencurve, namely, the load versus frequency curve of the column meets the load axis. A simple and reliable iterative procedure to convert the two-point boundary value problem into an initial value problem is followed and solved the non-linear differential equations utilizing a fourth-order Runge–Kutta integration scheme. To demonstrate the potentiality of the adopted numerical scheme, linear vibration frequencies of truncated, tapered cantilever wedges and cones are determined and compared with the published analytical and test results. Buckling and post-buckling loads of a simply supported stepped column are obtained and compared with the published test results. The loads and deflections of non-uniform cantilever columns are obtained for various slopes at the tip. The interaction of load parameters for a free–free truncated conical column has also been examined. The numerical results indicate that the path represented by the two load parameters turns out to be nearly a straight line.     

Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow

Molecular Diversity - The latest global outbreak of 2019 respiratory coronavirus disease (COVID-19) is triggered by the inception of novel coronavirus SARS-CoV2. If recent events are of any...     

Heat transfer in rarefied couette flow on the basis of discrete ordinate method

The method of discrete ordinates, in conjunction with the modified “half-range” quadrature, is applied to the study of heat transfer in rarefied gas flows. Analytic expressions for the reduced distribution function, the macroscopic temperature profile and the heat flux are obtained in the general n-th approximation. The results for temperature profile and heat flux are in sufficiently good accord both with the results of the previous investigators and with the experimental data.     

Non-linear couette flow with heat transfer using the B-G-K model

Zusammenfassung Die Wärmeübertragung in der ebenen Couette-Strömung eines verdünnten Gases ist mit Hilfe der Momenten-Methode, angewendet auf das nicht lineare B-G-K-Modell, untersucht worden. Im Falle der isothermen Strömung reduziert sich die Geschwindigkeitsverteilung auf die Resultate der linearisierten B-G-K-Gleichung. Die Übereinstimmung der Resultate für die Temperaturverteilung und den Wärmefluss mit den Ergebnissen von früheren Arbeiten ist befriedigend.     

Monte Carlo studies of the coalescence and breakage characteristics of solid-liquid suspensions under shear

Summary A simple model for the breakage frequency of solid aggregates in a suspension under shear is developed based on the concept of bound liquid. This model is superior to the artificial models used by earlier workers. This is used along withSmoluchowski's expression for the coalescence frequency to simulate the aggregation-desaggregation behavior of suspensions using the Monte Carlo technique. The effect of initial particle size distribution, shear rate, viscosity of the medium, etc., are studied and are found to be in accord with intuitive expectations.With 5 figures