The self-assembly and evolution of homomeric protein complexes

We introduce a simple "patchy particle" model to study the thermodynamics and dynamics of self-assembly of homomeric protein complexes. Our calculations allow us to rationalize recent results for dihedral complexes. Namely, why evolution of such complexes naturally takes the system into a region of interaction space where (i) the evolutionarily newer interactions are weaker, (ii) subcomplexes involving the stronger interactions are observed to be thermodynamically stable on destabilization of the protein-protein interactions and (iii) the self-assembly dynamics are hierarchical with these same subcomplexes acting as kinetic intermediates.Comment: 4 pages, 4 figure

Non-attending patients in general practice

Non peer reviewedPublisher PD

Missingness’ in health care : associations between hospital utilization and missed appointments in general practice. A retrospective cohort study.

Funding: AEW DAE AMcC and PW received funding for this research from a Scottish Government Chief Scientist Office research grant (CZH/4/41118) https://www.cso.scot.nhs.uk/ with Safe Haven and data linkage costs supported in lieu by the DSLS at Scottish Government. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. Acknowledgments Thank you to all the GP practices who participated in this study and for strategic support from Ellen Lynch (Health and Social Care Analytical Services, Scottish Government). The general practice data expertise of Dave Kelly (Albasoft) was invaluable. Thanks also to the eDRIS team who facilitated the safe use of our data in the Safehaven, especially Dionysis Vragkos.Peer reviewedPublisher PD

Demographic and practice factors predicting repeated non-attendance in primary care : a national retrospective cohort analysis

This study was supported by a Scottish Government Chief Scientist Office research grant (CZH/4/41118) with Safehaven and data linkage costs supported in lieu by the DSLS at Scottish Government. These funding bodies had no role in the design of the study, or collection, analysis, and interpretation of data or in writing the manuscript. The authors declare no conflict of interest.Peer reviewedPublisher PD

Comparison of the k⋅pk⋅p and direct diagonalization approaches to the electronic structure of InAs/GaAs quantum dots

We present a comparison of the 8-band k⋅pk⋅p and empirical pseudopotential approaches to describing the electronic structure of pyramidal InAs/GaAs self-assembled quantum dots. We find a generally good agreement between the two methods. The most significant differences found in the k⋅pk⋅p calculation are (i) a reduced splitting of the electron p states (3 vs 24 meV), (ii) an incorrect in-plane polarization ratio for electron-hole dipole transitions (0.97 vs 1.24), and (iii) an over confinement of both electron (48 meV) and hole states (52 meV), resulting in a band gap error of 100 meV. We introduce a “linear combination of bulk bands” technique which produces results similar to a full direct diagonalization pseudopotential calculation, at a cost similar to the k⋅pk⋅p method. © 2000 American Institute of Physics.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/70120/2/APPLAB-76-3-339-1.pd

General practice recording of adverse childhood experiences : a retrospective cohort study of GP records

This study was supported by a Scottish Government Chief Scientist Office research grant (reference number: CZH/4/41118) with Safe Haven and data linkage costs supported in lieu by the Data Sharing and Linkage Service (DSLS) at Scottish Government. These funding bodies had no role in the design of the study, nor in the collection, analysis and interpretation of data, nor in writing the manuscript.Peer reviewedPublisher PD

Morbidity, mortality and missed appointments in healthcare : a national retrospective data linkage study

Acknowledgments We thank all practices who participated in this study. The authors acknowledge funding from the Scottish Government Chief Scientist Office (CZH/4/41118). We acknowledge strategic support from Ellen Lynch (Health and Social Care Analytical Services, Scottish Government) and the general practice data expertise of Dave Kelly (Albasoft). Funding This study was supported by a Scottish Government Chief Scientist Office research grant (CZH/4/41118) with Safe Haven and data linkage costs supported in lieu by the DSLS at Scottish Government. These funding bodies had no role in the design of the study, nor in the collection, analysis and interpretation of data, nor in writing the manuscript.Peer reviewedPublisher PD

A pseudopotential study of electron-hole excitations in colloidal, free-standing InAs quantum dots

Excitonic spectra are calculated for free-standing, surface passivated InAs quantum dots using atomic pseudopotentials for the single-particle states and screened Coulomb interactions for the two-body terms. We present an analysis of the single particle states involved in each excitation in terms of their angular momenta and Bloch-wave parentage. We find that (i) in agreement with other pseudopotential studies of CdSe and InP quantum dots, but in contrast to k.p calculations, dot states wavefunction exhibit strong odd-even angular momentum envelope function mixing (e.g. $s$ with $p$) and large valence-conduction coupling. (ii) While the pseudopotential approach produced very good agreement with experiment for free-standing, colloidal CdSe and InP dots, and for self-assembled (GaAs-embedded) InAs dots, here the predicted spectrum does {\em not} agree well with the measured (ensemble average over dot sizes) spectra. (1) Our calculated excitonic gap is larger than the PL measure one, and (2) while the spacing between the lowest excitons is reproduced, the spacings between higher excitons is not fit well. Discrepancy (1) could result from surface states emission. As for (2), agreement is improved when account is taken of the finite size distribution in the experimental data. (iii) We find that the single particle gap scales as $R^{-1.01}$ (not $R^{-2}$), that the screened (unscreened) electron-hole Coulomb interaction scales as $R^{-1.79}$ ($R^{-0.7}$), and that the eccitonic gap sclaes as $R^{-0.9}$. These scaling laws are different from those expected from simple models.Comment: 12 postscript figure

Theoretical interpretation of the experimental electronic structure of lens shaped, self-assembled InAs/GaAs quantum dots

We adopt an atomistic pseudopotential description of the electronic structure of self-assembled, lens shaped InAs quantum dots within the ``linear combination of bulk bands'' method. We present a detailed comparison with experiment, including quantites such as the single particle electron and hole energy level spacings, the excitonic band gap, the electron-electron, hole-hole and electron hole Coulomb energies and the optical polarization anisotropy. We find a generally good agreement, which is improved even further for a dot composition where some Ga has diffused into the dots.Comment: 16 pages, 5 figures. Submitted to Physical Review