Analytical Chemistry related to Biofunctional Research. Molecular species analysis of 1,3-diacylglycerols in edible oils by HPLC/ESI-MS.

Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this article, we focus on optimizing the performance of the widely used LAMMPS/ReaxC package for many-core architectures. As hybrid parallelism allows better leverage of the increasing on-node parallelism, we adopt thread parallelism in the construction of bonded and nonbonded lists and in the computation of complex ReaxFF interactions. To mitigate the I/O overheads due to large volumes of trajectory data produced and to save users the burden of post-processing, we also develop a novel in situ tool for molecular species analysis. We analyze the performance of the resulting ReaxC-OMP package on two different architectures: (i) Mira, an IBM Blue Gene/Q system and (ii) Cori-II, a Cray XC-40 sytem with Knights Landing processors. For Pentaerythritol tetranitrate (PETN) systems of sizes ranging from 32 thousand to 16.6 million particles, we observe speedups in the range of 1.5–4.5×. We observe sustained performance improvements for up to 262,144 cores (1,048,576 processes) of Mira and a weak scaling efficiency of 91.5% in large simulations containing 16.6 million particles. The in situ molecular species analysis tool incurs only insignificant overheads across various system sizes and runs configurations.

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Insulin increases a biochemically distinct pool of diacylglycerol in the rat soleus muscle

AJP Endocrinology and Metabolism ◽

10.1152/ajpendo.1994.266.3.e479 ◽

1994 ◽

Vol 266 (3) ◽

pp. E479-E485 ◽

Cited By ~ 3

Author(s):

K. S. Chen ◽

S. J. Heydrick ◽

M. L. Brown ◽

J. C. Friel ◽

N. B. Ruderman

Keyword(s):

Skeletal Muscle ◽

Soleus Muscle ◽

Molecular Species ◽

Rat Skeletal Muscle ◽

Glucose Carbon ◽

Species Analysis ◽

Rat Soleus Muscle ◽

Molecular Species Analysis ◽

Total Muscle ◽

Do So

Insulin stimulates the incorporation of glucose-carbon into diacylglycerol (DAG) in rat skeletal muscle, and its ability to do so is enhanced severalfold after the muscle is denervated (S. J. Heydrick, N. B. Ruderman, T. J. Kurowski, H. A. Adams, and K. S. Chen. Diabetes 40: 1707-1711, 1991). The present studies were carried out to assess the nature of this newly synthesized DAG and to identify factors other than insulin that determine its rate of appearance in the incubated rat soleus muscle. In control muscles, incubated at a medium glucose concentration of 6-7.5 mM, insulin (10 mU/ml) increased DAG content (mass) by 20-25% and increased the incorporation of a 14C label from extracellular [14C]glucose into DAG by 200-300%. The labeling of DAG reached a plateau within 20 min, at which time the labeled DAG comprised a very small percentage of total muscle DAG. Molecular species analysis revealed that DAG species having fatty acids of 18:2/20:4 and 18:2/18:2 each constituted approximately 2% of total DAG content but contained 20 and 15%, respectively, of the glucose-derived label in DAG. In contrast, 16:0/18:1 accounted for > 80% of total DAG content but only 18% of the total label incorporated into DAG. Insulin did not alter this pattern. Denervation also did not alter the molecular species profiles of the labeled DAGs or DAG analyzed by mass. An increased incorporation of glucose-carbon into DAG was observed in muscles incubated with 30 mM glucose in place of the usual 7.5-mM concentration.(ABSTRACT TRUNCATED AT 250 WORDS)

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