Stereochemical restrictions on the occurrence of amino acid residues in the collagen structure

The primary structure of collagen is characterized by the repeating tripeptide sequence (Gly-R2-R3)n. The results of theoretical studies, carried out using contact criteria to compute the stereochemically allowed orientations for various side chains at locations 2 and 3, are reported here. It is found that side chains with only γ-atoms, as in valine, serine and threonine, or with only one δ-methyl group, as in isoleucine, can occur equally well at locations 2 and 3, as is actually the case in collagen. Side chains with two Cδ-atoms, as in leucine and phenyl-alanine, can also be accommodated at both positions. However, if they occur as R3 their freedom of orientation is severely restricted in the presence of a proline residue as R2 in a neighbouring chain. If water molecules bound to the chains of the triple helix are assumed to be present, then location 3 is virtually impossible for leucine and phenylalanine residues. Location 2 is, however, unaffected, and their presence as R2 can help to shield the water molecules from disturbance by the solvent medium. This may be the reason for the preferential occurrence of Leu and Phe residues in location 2 in the collagen triplets, although the polypeptides (Gly-Pro-Leu)n and (Gly-Pro-Phe)n form collagen-like structures.

Conformational restrictions of peptides via backbone modification: Solution and crystal-state analysis of Boc-L-Pro-DZPhe-Gly-NH2

An N-alpha-protected model tripeptide amide containing, in the central position, an alpha,beta-dehydrophenylalanine (Z-configurational isomer), Boc-L-Pro-DELTA-Z-Phe-Gly-NH2 (Boc, tert-butyloxycarbonyl), has been synthesized by solution methods and fully characterized. IR absorption and H-1 NMR studies provided evidence for the occurrence of a significant population of a conformer containing two consecutive, intramolecularly H-bonded (type II-III') beta-bends in solution. However, an X-ray diffraction analysis clearly indicates that only the type-II beta-bend structure survives in the crystal state.

A note on the measurement of travel times using bender and extender elements

By using the bender and extender elements tests, the travel times of the shear (S) and the primary (P) waves were measured for dry sand samples at different relative densities and effective confining pressures. Three methods of interpretations, namely, (i) the first time of arrival, (ii) the first peak to peak, and (iii) the cross-correlation method, were employed. All the methods provide almost a unique answer associated with the P-wave measurements. On contrary, a difference was noted in the arrival times obtained from the different methods for the S-wave due to the near field effect. The resonant column tests in the torsional mode were also performed to check indirectly the travel time of the shear wave. The study reveals that as compared to the S-wave, it is more reliable to depend on the arrival times' measurement for the P-wave. (C) 2010 Elsevier Ltd. All rights reserved.

A note on the measurement of travel times using bender and extender elements

By using the bender and extender elements tests, the travel times of the shear (S) and the primary (P) waves were measured for dry sand samples at different relative densities and effective confining pressures. Three methods of interpretations, namely, (i) the first time of arrival, (ii) the first peak to peak, and (iii) the cross-correlation method, were employed. All the methods provide almost a unique answer associated with the P-wave measurements. On contrary, a difference was noted in the arrival times obtained from the different methods for the S-wave due to the near field effect. The resonant column tests in the torsional mode were also performed to check indirectly the travel time of the shear wave. The study reveals that as compared to the S-wave, it is more reliable to depend on the arrival times’ measurement for the P-wave.

Homonuclear NOE in spatially periodic spin systems

The nuclear Overhauser effect equations are solved analytically for a homonuclear group of spins whose sites are periodically arranged, including the special cases where the spins lie at the vertices of a regular polygon and on a one-dimensional lattice. t is shown that, for long correlation times, the equations governing magnetization transfer resemble a diffusion equation. Furthermore the deviation from exact diffusion is quantitatively related to the molecular tumbling correlation time. Equations are derived for the range of magnetization travel subsequent to the perturbation of a single spin in a lattice for both the case of strictly dipolar relaxation and the more general situation where additional T1 mechanisms may be active. The theory given places no restrictions on the delay (or mixing) times, and it includes all the spins in the system. Simulations are presented to confirm the theory.

Scheduling identical parallel machines with machine eligibility restrictions to minimize total weighted flowtime in automobile gear manufacturing

In this paper, we address a scheduling problem for minimizing total weighted flowtime, observed in automobile gear manufacturing. Specifically, the bottleneck operation of the pre-heat treatment stage of gear manufacturing process has been dealt with in scheduling. Many real-life scenarios like unequal release times, sequence dependent setup times, and machine eligibility restrictions have been considered. A mathematical model taking into account dynamic starting conditions has been proposed. The problem is derived to be NP-hard. To approach the problem, a few heuristic algorithms have been proposed. Based on planned computational experiments, the performance of the proposed heuristic algorithms is evaluated: (a) in comparison with optimal solution for small-size problem instances and (b) in comparison with the estimated optimal solution for large-size problem instances. Extensive computational analyses reveal that the proposed heuristic algorithms are capable of consistently yielding near-statistically estimated optimal solutions in a reasonable computational time.

Activity-travel behaviour of non-workers from Bangalore City in India

This paper presents exploratory and statistical analyses of the activity-travel behaviour of non-workers in Bangalore city in India. The study summarises the socio-demographic characteristics as well as the activity-travel behaviour of non-workers using a primary activity-travel survey data collected by the authors. Where possible, the research also compares the analysis findings with the case studies on activity-travel behaviour of non-workers, carried out in developed and developing countries. This gives an opportunity to understand the differences/similarities in the activity-travel behaviour of non-workers across diverse socio-cultural settings. The preliminary exploratory analysis shed light on the differences in activity participation, trip chaining, time-of-day preference for trip departure, and mode use behaviour of non-workers in Bangalore city. Statistical models were developed for investigating the effects of individual and household socio-demographics, land use parameters, and travel context attributes on activity participation, trip chaining, time-of-day choice, and mode choice decisions of non-workers. A few important results of the analysis are the influence of viewing television at home on out-of-home activity participation and trip-chaining behaviour, and the impact of in-home maintenance activity duration on time-of-day choice. Further, based on the findings of the initial analyses, an attempt has been made in this study to develop an integrated model that links time allocation, time-of-day choice, and trip chaining behaviour of non-workers. The study also discusses the implications of the research findings for transportation planning and policy for Bangalore city. (C) 2015 Elsevier Ltd. All rights reserved.

Design and administration of activity-travel diaries: a case study from Bengaluru city in India

Studies on travel survey instrument design and administration in the context of Indian cities are limited despite the fact that these aspects of travel survey face unique challenges here when compared to the cities in the developed world. Here we report results of a pilot survey conducted for evaluating the performances, alternative diary formats and survey administration techniques in Bengaluru city, India. The study proposes two diary formats. `Diary-1' is in day-planner format and is a variant of the one reported earlier in the literature. `Diary-2' is derived as a combination of `Diary-1' and the trip-based diaries widely applied in Indian cities. `Face-to-face', and `drop-off and pick-up' methods of survey administration are considered for retrieving the activity-travel information of individuals. Evidence appears to be strong that diary-2 is preferable to diary-1 for collecting the travel details of individuals. The comparison of the retrieval methods suggests that the face-to-face method of instrument administration is superior to the drop-off and pick-up method in terms of higher response rates and minimum recording errors.