DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

Osmosensing and osmoregulatory compatible solute accumulation by bacteria Wood, J.M.; Bremer, Erhard; Csonka, L.N.; Kraemer, R; Poolman, B.; van der Heide, Tiemen; Smith, L.T. Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. AbstractBacteria inhabit natural and artificial environments with diverse and fluctuating osmolalities, salinities and temperatures. Many maintain cytoplasmic hydration, growth and survival most effectively by accumulating kosmotropic organic Ž . Ž . solutes compatible solutes when medium osmolality is high or temperature is low above freezing . They release these solutes into their environment when the medium osmolality drops. Solutes accumulate either by synthesis or by transport from the extracellular medium. Responses to growth in high osmolality medium, including biosynthetic accumulation of trehalose, also protect Salmonella typhimurium from heat shock. Osmotically regulated transporters and mechanosensitive channels modulate cytoplasmic solute levels in Bacillus subtilis, Corynebacterium glutamicum, Escherichia coli, Lactobacillus plantarum, Lactococcus lactis, Listeria monocytogenes and Salmonella typhimurium. Each organism harbours multiple osmoregulatory transporters with overlapping substrate specificities. Membrane proteins Ž that can act as both osmosensors and osmoregulatory transporters have been identified secondary transporters ProP of . E. coli and BetP of C. glutamicum as well as ABC transporter OpuA of L. lactis . The molecular bases for the modulation of gene expression and transport activity by temperature and medium osmolality are under intensive investigation with emphasis on the role of the membrane as an antenna for osmo-andror thermosensors. ᮊ 2001 Elsevier Science Inc. All rights reserved. Wood et al. r Comparati¨e Biochemistry and Physiology Part A 130 2001 437᎐460 438

A regional net erosion map for the greater Barents Sea shows that the different areas in the Barents Sea region have been subject to different magnitudes of uplift and erosion. Net erosion values vary from 0 to more than 3000 m. The processes have important consequences for the petroleum systems. Reservoir quality, maturity of the source rocks and the migration of hydrocarbons are affected by the processes. Owing to changes in the PVT conditions in a hydrocarbon-filled structure, uplift and erosion increase the risk of leakage and expansion of the gas cap in a structure. Understanding of the timing of uplift and re-migration of hydrocarbons has been increasingly important in the exploration of the Barents Sea.

The osmosensing mechanism of the ATP-binding cassette (ABC) transporter OpuA of Lactococcus lactis has been elucidated for the protein reconstituted in liposomes. Activation of OpuA by osmotic upshift was instantaneous and reversible and followed changes in volume and membrane structure of the proteoliposomes. Osmotic activation of OpuA was dependent on the fraction of anionic lipids present in the lipid bilayer. Also, cationic and anionic lipophilic amphiphiles shifted the activation pro®le in a manner indicative of an osmosensing mechanism, in which electrostatic interactions between lipid headgroups and the OpuA protein play a major role. Further support for this notion came from experiments in which ATP-driven uptake and substrate-dependent ATP hydrolysis were measured with varying concentrations of osmolytes at the cytoplasmic face of the protein.Under iso-osmotic conditions, the transporter could be activated by high concentrations of ionic osmolytes, whereas neutral ones had no effect, demonstrating that intracellular ionic strength, rather than a speci®c signaling molecule or water activity, signals osmotic stress to the transporter. The data indicate that OpuA is under the control of a mechanism in which the membrane and ionic strength act in concert to signal osmotic changes.

Palaeogeographic and tectono-stratigraphic considerations in the greater Barents Sea show that the distribution of reservoirs and hydrocarbon source rocks from the Late Palaeozoic to the Palaeogene can be related to three tectonic phases. Firstly, the Palaeozoic Caledonain Orogeny caused uplift to the west, followed by eastward sediment distribution across the shelf, towards carbonate platforms to the east. Secondly the Late Palaeozoic-Mesozoic Uralide Orogeny induced uplift to the east, causing widespread clastic deposition and reversal of the sediment distribution pattern. Thirdly, major Late Mesozoic-Cenozoic rifting and crustal breakup in the western Barents Sea led to the current basin configuration. Reservoir rocks comprise Late Palaeozoic carbonates and spiculites, Mesozoic terrestrial and marine sandstones and Palaeogene deep-water sandstones. Hydrocarbon source rocks range in age from Silurian to Early Cretaceous, and are grouped into three petroleum systems derived from Late Palaeozoic, Triassic and Late Jurassic source rocks. Multiple tectonic episodes caused formation of a variety of trap types, of which extensional fault blocks and gently folded domes have been the most prospective. Volumetric considerations of generated petroleum indicate that charging is not a limiting factor, except in the western margin.