Molecular dynamics simulations of the docking of substituted N5- deazapterins to dihydrofolate reductase

Orientations of the deazapterin ring and the conformational preferences of groups appended to the deazapterin ring in a set of 8-substituted deazapterin cations docked into the dihydrofolate reductase (DHFR) binding site have been investigated using a methodology based on the simulated annealing technique within molecular dynamics (MD) simulations. Of five possible binding pockets for the 8-substituents, identified from a preliminary manual docking study, one has been definitively eliminated after an analysis of MD trajectories, while another remains uncertain. Using a new method based on standard thermodynamic cycles and a linear approximation of polar and non-polar free energy contributions from MD averages, binding affinities of the different ligands in each binding site have been correlated with experimental dissociation constants. The study has provided insights into structure-activity relationships for use in the design of modified inhibitors of DHFR.      

Antiferromagnetic Coupling in Sputtered MgO Tunnel Junctions With Perpendicular Magnetic Anisotropy

Antiferromagnetic coupling between magnetic electrodes has been observed in non-epitaxial perpendicularly magnetized MgO tunnel junctions. This coupling becomes less negative with increasing annealing temperature up to 375degC. This can be possibly related to homogeneization of oxygen in the barrier and de-oxidation of the magnetic electrodes. However, the evolution of coupling field with both barrier and electrode thickness doesn't agree with existing coupling theories. Similar structures with in-plane magnetized electrodes exhibit classical ferromagnetic coupling.     

Root growth and phosphorus and potassium uptake by two corn genotypes in the field

In a field study P and K uptake by two corn (Zea mays L.) genotypes which differed in root growth was investigated. The effect of differences in root growth on P and K uptake was assessed using a mechanistic-mathematical model which describes nutrient uptake by growing plant roots in soil. Nitrogen was applied at 0 and 227 kg ha^–1 to Pioneer 3732 and B73xMo17 corn grown on Raub silt loam (fine-silty, mixed, mesic Aquic Argiudoll) and at 227 kg N ha^–1 to these two genotypes on Chalmers silt loam (finesilty, mixed, mesic, Typic Haplaquoll). Root growth and P and K uptake by the two corn genotypes was measured 31, 47, 75 and 91 d after planting on the Raub and 31, 47, 61 and 75 d after planting on the Chalmers soil.Root growth and P and K uptake by B73xMo17 was greater than that of Pioneer 3732 on N-fertilized Raub soil. On Chalmers soil the difference in root growth between the two genotypes resulted in an increase in K but not P uptake. The higher soil P level of the Chalmers appears to have offset possible differences in P uptake due to root size. There were no differences between the two genotypes in either the percentage of roots with root hairs, or the density or length of root hairs. Phosphorus and K uptake calculated with the simulation models for both corn genotypes on both soils over each of three growth periods agreed with observed P (Y = 0.68X + 1.71; r = 0.944^**) and K (Y = 0.88X + 15.52; r = 0.928^**) uptake. Differences in P and K uptake between B73xMo17 and Pioneer 3732 resulted primarily from the difference in root growth in the topsoil. A high correlation was found between root surface area and P (r = 0.893^**) and K (r = 0.928^**) uptake by both corn genotypes on both the soils.Journal paper No. 10,316 Purdue Univ. Agric. Exp. Stn., W. Lafayette, In 47906. Contribution from the Dep. of Agron. This paper was supported in part by a grant from the Tennessee Valley Authority.     

The influence of the lymph node on the protein concentration of efferent lymph leaving the node

1. Experiments have been performed in sheep to determine the contribution of lymph formed within a lymph node to the total protein output in lymph leaving the node. 2. The lymphatic duct leaving the popliteal lymph node was cannulated and the protein and lymphocyte output in efferent lymph determined. The afferent lymph flow to the popliteal node was then diverted and lymph formed only within the lymph node collected from the efferent cannula. It appeared from the results that the popliteal lymph node forms lymph at the rate of approximately 1 ml. per hour and may contribute 30-50% of the protein output observed in efferent lymph. 3. The importance of lymph formation within the lymph node varied between nodes found in different regions of the body. This was due in part to the different protein concentrations in the afferent lymph to the different nodes. 4. A positive correlation was found between the protein and lymphocyte concentrations in efferent lymph from the popliteal lymph node in seven out of eleven sheep and in lymph formed within the popliteal lymph node in two out of three sheep. It is suggested that this relationship may be due to an increased transfer of plasma proteins through the post-capillary venules in the lymph node accompanying the continual traffic of lymphocytes across the wall of these vessels. The results indicated that the protein transfer across the post-capillary venules was not an indiscriminate transfer of plasma per se but a selective transport from the blood plasma compartment based on molecular size.