Supporting Information: Exclusion lists for single lipids

We here provide examples in the form of input PDB files, resulting potential files and exclusion lists to generate a correct potential file usable with polarizable embedding in DALTON. We include three PDB files, each with a single lipid: POPC, POPS or DMPC. Based on these PDB files we have generated potential files (.pot) to be used in polarizable embedding calculations. In order to correctly account for polarization effects proper exclusion lists have to be generated. The exclusion lists for the PDB files are listed in the bottom of the potential files. In order to correctly generate the exclusion lists for a different order of atoms we have provided named atom lists (.txt files). This Figshare project is for the work at the DOI: 10.1002/jcc.2471

CCDC 299162: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

Figure 6 in A dynamic model for the evolution of sabrecat predatory bite mechanics

Figure 6. The relative force output at the upper canine [(I(Tf(cos Q))/Oca) where I, inlever moment arm; Tf, theoretical force output from the muscle fibre; Q, angle between the effective (rotational) torque about the temporomandibular joint and T; O, outlever moment arm to the centre of C1] at gape angles from occlusion to maximal inferred gape in: A, f ca temporalis fibre 1; B, temporalis fibre 3; C, temporalis fibre 5; D, temporalis fibre 7; E, temporalis fibre 8; F, temporalis fibre 10. Negative values imply that an adductor has shifted to becoming an abductor at this gape angle

Figure 2 in A dynamic model for the evolution of sabrecat predatory bite mechanics

Figure 2. The angle (Q) between the effective (rotational) torque about the temporomandibular joint (Te) and the theoretical force output from the muscle fibre (Tf) at gape angles from occlusion to maximal inferred gape in: A, temporalis fibre 1; B, temporalis fibre 3; C, temporalis fibre 5; D, temporalis fibre 7; E, temporalis fibre 8; F, temporalis fibre 10

Figure 5 in A dynamic model for the evolution of sabrecat predatory bite mechanics

Figure 5. The relative ability of individual muscle fibres to generate rotational torque about the temporomandibular joint (TMJ) [effective (rotational) torque about the TMJ divided by the theoretical force output from the muscle fibre (Te/Tf)] at gape angles from occlusion to maximal inferred gape in: A, deep masseter + zygomaticomandibularis fibre 1; B, deep masseter + zygomaticomandibularis fibre 2; C, deep masseter + zygomaticomandibularis fibre 3; D, deep masseter + zygomaticomandibularis fibre 4; E, deep masseter + zygomaticomandibularis fibre 5; F, superficial masseter

Towards the prevention of local recurrence and distant metastases in breast cancer

In many ways, cancer can be thought of as a metabolic disease where cancer cells attempt to grow and multiply by gradually depleting locally available food resources. When these resources dwindle to the point of creating cellular starvation and waste accumulates, some cancer cells activate a metastatic programme which, when fully operational, allows them to leave hostile areas to colonise areas that are more welcoming, often in distant organs. In clinical practice, this process often marks the transition from curative medical interventions to palliative medical interventions. In breast cancer, Professor Pierre Sonveaux ‘s team has demonstrated that it is possible to halt the metastatic process by blocking the activity of metabolic sensors inside cancer cells. One of the most promising molecules, as it can be administered to humans without major side effects at the required doses, is MitoQ. This drug of the future holds a promise of preventing cancer from spreading and, therefore, increasing recovery rates for patients. Future research will work to convert this hope into a clinical reality

Figure 1 in A dynamic model for the evolution of sabrecat predatory bite mechanics

Figure 1. The ability of the mandibular adductors to generate torque about the temporomandibular joint (TMJ) was estimated at ten regularly spaced intervals of the M. temporalis (T1–T10); at five regularly spaced intervals of the M. masseter profunda + M. zygomaticomandibularis (M1–M5); and the anterior-most insertion of the M. masseter superficialis. A, lion (Panthera leo; CN3503; ♂), with mandible at occlusion and at estimated maximal gape, illustrating torque about the TMJ at T1 (green vectors); B, Smilodon fatalis [LACMHC2001-173 (cranium) and LACMHC2001-4543 (mandible)] with mandible at occlusion and at estimated maximal gape, illustrating torque about the TMJ at M2 (blue vectors), and at SM (red vectors). Abbreviations: Im, inlever moment arm for masseter muscle fibre torque about the TMJ; I, inlever moment arm for temporalis muscle fibre torque about the TMJ; O, outlever moment arm to the carnassial (P4) t c paracone apex; O, outlever moment arm to the centre of C1; T, effective (rotational) torque about the TMJ; T, theoretical ca e f force output from the muscle fibre; Q, angle between Te and Tf. Scale bars = 10 cm

Figure 3 in A dynamic model for the evolution of sabrecat predatory bite mechanics

Figure 3. The angle (Q) between the effective (rotational) torque about the temporomandibular joint (Te) and the theoretical force output from the muscle fibre (Tf) at gape angles from occlusion to maximal inferred gape in: A, deep masseter + zygomaticomandibularis fibre 1; B, deep masseter + zygomaticomandibularis fibre 2; C, deep masseter + zygomaticomandibularis fibre 3; D, deep masseter + zygomaticomandibularis fibre 4; E, deep masseter + zygomaticomandibularis fibre 5; F, superficial masseter