Accurate Reaction-Diffusion Operator Splitting on Tetrahedral Meshes for Parallel Stochastic Molecular Simulations

Spatial stochastic molecular simulations in biology are limited by the intense computation required to track molecules in space either in a discrete time or discrete space framework, meaning that the serial limit has already been reached in sub-cellular models. This calls for parallel simulations that can take advantage of the power of modern supercomputers; however exact methods are known to be inherently serial. We introduce an operator splitting implementation for irregular grids with a novel method to improve accuracy, and demonstrate potential for scalable parallel simulations in an initial MPI version. We foresee that this groundwork will enable larger scale, whole-cell stochastic simulations in the near future.Comment: 33 pages, 10 figure

The generalized Lindemann melting coefficient

Lindemann developed the melting temperature theory over 100 years ago, known as the Lindemann criterion. Its main assumption is that melting occurs when the root-mean-square vibration amplitude of ions and atoms in crystals exceeds a critical fraction, η of the inter-atomic spacing in crystals. The Lindemann coefficient η is undefined and scientific papers report different η values for different elements. Here we present previously unobserved data trends pointing to the fact that the Lindemann coefficient could be linked to the periodic groups of the periodic table, having an exact value for each element belonging to a given periodic group. We report 12 distinctive Lindemann coefficient values corresponding to 12 groups of the periodic table containing solid elements with identifiable melting temperature. Using these vales, the recalculation of the melting temperatures indicates a good match to the experimental values for 39 elements, corresponding to 12 out of 15 periodic groups. This newly observed result opens up the possibility of further refining the Lindemann melting criterion by stimulating analytical studies of the Lindemann coefficient in the light of this newly discovered result

Chain walking of allylrhodium species towards esters during rhodium-catalyzed nucleophilic allylations of imines

Allylrhodium species derived from δ-trifluoroboryl β,γ-unsaturated esters undergo chain walking towards the ester moiety.The resulting allylrhodium species react with imines to give products containing two new stereocenters and a Z-alkene. By using a chiral diene ligand, products can be obtained with high enantioselectivities, where a pronounced matched/mismatched effect with the chirality of the allyltrifluoroborate is evident

A Qualitative Study of an Integrated Maternity, Drugs and Social Care Service for Drug-using Women

Background: The care of drug-using pregnant women is a growing health and social care concern in many countries. A specialist clinic was established offering multidisciplinary care and advice to pregnant drug users in and around Aberdeen (UK) in 1997. The majority of women stabilise and reduce their drug use. By determining the needs and views of the women more appropriate services and prevention strategies may be developed. There has been little research conducted in this area and none in Scotland. Methods: This is a qualitative study that aimed to gain an understanding of the experiences of women drug users, seeking and receiving prenatal care and drug services from a specialist clinic. Twelve women participated in semi-structured one-to-one interviews. Results: The women preferred the multidisciplinary clinic (one-stop shop) to traditional prenatal care centred within General Practice. The relationships of the clients to the range of Clinic professionals and in hospital were explored as well as attitudes to Clinic care. The study participants attributed success in reducing their drug use to the combination of different aspects of care of the multi-agency clinic, especially the high level prenatal support. It is this arrangement of all aspects of care together that seem to produce better outcomes for mother and child than single care elements delivered separately. Some women reported that their pregnancy encouraged them to rapidly detoxify due to the guilt experienced. The most important aspects of the Clinic care were found to be non-judgemental attitude of staff, consistent staff, high level of support, reliable information and multi-agency integrated care. Conclusion: There is an impetus for women drug users to change lifestyle during pregnancy. The study highlighted a need for women to have access to reliable information on the effects of drugs on the baby. Further research is required to determine whether positive outcomes related to clinic attendance in the prenatal period are sustained in the postnatal period. Early referral to a specialist clinic is of benefit to the women, as they reported to receive more appropriate care, especially in relation to their drug use. A greater awareness of needs of the pregnant drug user could help the design of more effective prevention strategies

Burns and Scalds Assessment Template:Standardising clinical assessment of childhood burns in the Emergency Department

Objectives The Burns and Scalds Assessment Template (BaSAT) is an evidence-based proforma coproduced by researchers and ED staff with the aim of (1) standardising the assessment of children attending ED with a burn, (2) improving documentation and (3) screening for child maltreatment. This study aimed to test whether the BaSAT improved documentation of clinical, contributory and causal factors of children’s burns. Methods A retrospective before-and-after study compared the extent to which information was recorded for 37 data fields after the BaSAT was introduced in one paediatric ED. Pre-BaSAT, a convenience sample of 50 patient records of children who had a burn was obtained from the hospital electronic database of 2007. The post-BaSAT sample included 50 randomly selected case notes from 2016/2017 that were part of another research project. Fisher's exact test and Mann-Whitney U tests were conducted to test for statistical significance. Results Pre-BaSAT, documentation of key data fields was poor. Post-BaSAT, this varied less between patients, and median completeness significantly (p<0.001) increased from 44% (IQR 4%–94%) to 96% (IQR 94%–100%). Information on ‘screening for maltreatment, referrals to social care and outcome’ was poorly recorded pre-BaSAT (median of 4% completed fields) and showed the greatest overall improvement (to 95%, p<0.001). Documentation of domestic violence at home and child’s ethnicity improved significantly (p<0.001) post-BaSAT; however, these were still not recorded in 36% and 56% of cases, respectively. Conclusion Introduction of the BaSAT significantly improved and standardised the key clinical data routinely recorded for children attending ED with a burn

The 157 nm Photodissociation of OCS

The photodissociation of OCS at 157 nm has been investigated by using tunable vacuum ultraviolet radiation to probe the CO and S photoproducts. Sulfur is produced almost entirely in the 1S state, while CO is produced in its ground electronic state and in vibrational levels from v=0-3 in the appropriate ratio (v=0):(v=1):(v=2):(v=3) = (1.0):(1.0):(0.5):(0.3). The rotational distribution for each vibrational level is found to be near Boltzmann, with temperatures that decrease from 1350 K for v=0 to 780 K for v=3. Measurements of the CO Doppler profiles demonstrate that the dissociation takes place from a transition of predominantly parallel character (β=1.8±0.2) and that the CO velocity and angular momentum vectors are perpendicular to one another

Quantum resonances in selective rotational excitation of molecules with a sequence of ultrashort laser pulses

We investigate experimentally the effect of quantum resonance in the rotational excitation of the simplest quantum rotor - a diatomic molecule. By using the techniques of high-resolution femtosecond pulse shaping and rotational state-resolved detection, we measure directly the amount of energy absorbed by molecules interacting with a periodic train of laser pulses, and study its dependence on the train period. We show that the energy transfer is significantly enhanced at quantum resonance, and use this effect for demonstrating selective rotational excitation of two nitrogen isotopologues, $^{14}N_2$ and $^{15}N_2$. Moreover, by tuning the period of the pulse train in the vicinity of a fractional quantum resonance, we achieve spin-selective rotational excitation of para- and ortho-isomers of $^{15}N_2$.Comment: 5 pages, 4 figure