Monitoring and Modeling Farmland Productivity Along the Venice Coastland, Italy

AbstractThe southern portion of the Venice coastland is a very precarious environment and salt contamination of land and groundwater is a severe problem that is seriously impacting the farmland productivity. Geophysical surveys, lab testing and continuous monitoring of hydrological parameters together with crop yield distribution were performed and acquired from 2010 to 2012 in a 21ha basin cultivated with maize crop and representative of the area. The dataset is here used to set-up a numerical model of soil moisture dynamics coupled with plant transpiration, photosynthesis and growth. The hydraulic model is linked to the atmosphere by the calculation of the stomatal conductance which is optimized for maximum carbon gain. The model is applied to the field site to understand the impact of land elevation, soil heterogeneities, and seawater contamination on land productivity

Sulfide-binding hemoglobins: Effects of mutations on active-site flexibility

The dynamics of Hemoglobin I (HbI) from the clam Lucina pectinata, from wild-type sperm whale (SW) myoglobin, and from the L29F/H64Q/V68F triple mutant of SW, both unligated and bound to hydrogen sulfide (H2S), have been studied in molecular dynamics simulations. Features that account for differences in H2S affinity among the three have been examined. Our results verify the existence of an unusual heme rocking motion in unligated HbI that can promote the entrance of large ligands such as H2S. The FQF-mutant partially reproduces the amplitude and relative orientation of the motion of HbI's heme group. Therefore, besides introducing favorable electrostatic interactions with H2S, the three mutations in the distal pocket change the dynamic properties of the heme group. The active-site residues Gln-64(E7), Phe-43(CD1), and His-93(F8) are also shown to be more flexible in unligated HbI than in FQF-mutant and SW. Further contributions to H2S affinity come from differences in hydrogen bonding between the heme propionate groups and nearby amino acid residues.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicada

Sulfide-binding hemoglobins: Effects of mutations on active-site flexibility

The dynamics of Hemoglobin I (HbI) from the clam Lucina pectinata, from wild-type sperm whale (SW) myoglobin, and from the L29F/H64Q/V68F triple mutant of SW, both unligated and bound to hydrogen sulfide (H2S), have been studied in molecular dynamics simulations. Features that account for differences in H2S affinity among the three have been examined. Our results verify the existence of an unusual heme rocking motion in unligated HbI that can promote the entrance of large ligands such as H2S. The FQF-mutant partially reproduces the amplitude and relative orientation of the motion of HbI's heme group. Therefore, besides introducing favorable electrostatic interactions with H2S, the three mutations in the distal pocket change the dynamic properties of the heme group. The active-site residues Gln-64(E7), Phe-43(CD1), and His-93(F8) are also shown to be more flexible in unligated HbI than in FQF-mutant and SW. Further contributions to H2S affinity come from differences in hydrogen bonding between the heme propionate groups and nearby amino acid residues.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicada

Moir\'e patterns on STM images of graphite from surface and subsurface rotated layer

We have observed with STM moir\'e patterns corresponding to the rotation of one graphene layer on HOPG surface. The moir\'e patterns were characterized by rotation angle and extension in the plane. Additionally, by identifying border domains and defects we can discriminate between moir\'e patterns due to rotation on the surface or subsurface layer. For a better understanding of moir\'e patterns formation we have studied by first principles an array of three graphene layers where the top or the middle layer appears rotated around the stacking axis. We compare the experimental and theoretical results and we show the strong influence of rotations both in surface and subsurface layers for moir\'e patterns formation in corresponding STM images.Comment: 5 pages, 6 figure