GAFF-IC: realistic viscosities for isocyanate molecules with a GAFF-based force field

Aliphatic diisocyanates and their derivatives are key liquid components in the industrial processing of polyurethane materials. In particular, for the synthesis of crosslinked polyurethane materials, the higher functionality molecules obtained by reacting three -or more- diisocyanates are of interest. However, despite their widespread application, the relation between molecular structure and macroscopic physical properties, in particular viscosity, is poorly understood in these systems. In this work, we introduce a new force field parameter set, GAFF-IC, based on the widely-used and versatile GAFF force field, meant for accurate predictions of physical properties of isocyanate-based molecular liquids. The new parameters allow to predict the vaporization enthalpies and densities of several isocyanate-based molecules, which are found in excellent agreement with the available experimental data. The effectiveness and transferability of the improved parameters is verified by calculating the viscosities of several isocyanates, isocyanate dimers (uretdiones) and isocyanate trimers (isocyanurates), resulting in accurate viscosity predictions in excellent agreement with experimental values.     

Isomerization of butyrate to isobutyrate by Desulforhabdus amnigenus

Abstract The isomerization of butyrate and isobutyrate was investigated for the sulfate reducer Desulforhabdus amnigenus . Nuclear magnetic resonance (NMR) studies with ¹³C-labelled butyrate showed that isobutyrate was formed by migration of the carboxyl group, in conformity with the butyrate isomerization reaction reported for methanogenic consortia. In addition to D. amnigenus , several other butyrate-degrading sulfate reducers ( Desulfobacterium vacuolatum, Desulfoarculus baarsii and Desulfotomaculum sp.) were capable of butyrate isomerization.     

Tail spine length in the Daphnia galeata complex: costs and benefits of induction by fish

We studied the combined effect of fish kairomones and food conditions on the relative tail spine length (RTL) of five Daphnia taxa, and the interaction of these factors with the vertical distribution of the daphnids. The experiment was done in two large-scale indoor containers, the so-called plankton towers in Plön, Germany. We conducted a competition experiment in which food level and the presence of fish chemicals and later fish were varied. A strong response of RTL to fish kairomones (e.g., longer tail spines), significant differences in RTL between species, but no differences in RTL with water depth were found. Further, we observed that these Daphnia taxa produced a higher RTL only under high food conditions. This suggests that there is a cost related to the production of longer tail spines.In a preliminary study in lake Plußsee, we found that Daphnia had longer average RTL than in the towers. Further, we noted significant differences in RTL between the two sampling dates, which may be related to a lower food level. We also detected a strong inverse correlation between RTL and depth. We discuss the implications of these findings for the co-existence of co-occurring Daphnia species and their hybrids.     

A cobblestone cell isolated from the human omentum: the mesothelial cell; isolation,identification, and growth characteristics

Summary Normal human mesothelial cells (NHMC) were isolated from pieces of human omentum. The cell yield was approximately one million cells per square centimeter omentum. The mesothelial cells were identified by their positive staining with monoclonal antibodies against cytokeratins 6 and 18. Transmission electronmicroscopy of cultured NHMC revealed many microvilli on the apical surface and many mitochondria and pinocytotic vesicles in the cytoplasm, indicating active transmembrane transport. Growth of NHMC was directly related to the concentration of human serum or of fetal bovine serum in the growth medium. Addition of epidermal growth factor with or without hydrocortisone resulted in a significant increase of NHMC growth; when endothelial cell growth factor, insulin, or hydrocortisone were added no such increase was observed. Seeding NHMC at densities less than 3000/cm² did not result in monolayer formation. The mesothelial cells were serially passed in growth medium M199 with added 10% fetal bovine serum up to 7 passages. However, after Passage 4 the cells changed into giant cells with an irregular pattern, and a lack of intracellular cytokeratin expression was observed for most of the cells.     

Context dependence of personalities: risk-taking behavior in a social and a nonsocial situation

Individuals of many species differ consistently in their behavioralreaction to mild novel challenges. Suites of these behaviorsare referred to as behavioral syndromes or personalities. Personalitytraits are often phenotypically and genetically correlated.Therefore, animal personalities are generally considered asbroad characteristics, with one underlying genetical and physiologicalmechanism that is expressed across situations and contexts.Because there are carryover effects between situations, animalsare not entirely flexible in their behavior in each situation.This may cause behaviors to seem nonadaptive in isolated situations.To test whether individuals with different personalities couldreact differently to changes in their environment, we studiedcontext dependence of personalities in the great tit (Parusmajor). We tested birds categorized as either fast or slow explorersfor their latency to come back to a feeding table after a mildstartle (risk-taking behavior) in a nonsocial followed by asocial context. We found that the relation between exploratorybehavior and risk-taking behavior depended on the social context.Females in general returned later in the social test, whilemale reaction to the presence of a conspecific was dependenton their behavioral type. Slow males thereby reacted to thebehavior of the companion and fast males did not. These resultsshow that although personalities have a rigid structure therelation between personality traits is context dependent. Theseresults are discussed in the perspective of the adaptive significanceand maintenance of personalities.