Announcing the Burtin graphic contest winners

The graphics contest announced in Volume 23, Issue 4, of CHANCE asked readers to create a display of a 1951 data set on antibiotic effectiveness. The three winners of the contest are Mark Nicolich, Brian Schmotzer, and Dibyojyoti Haldar. The winners’ graphs are different, yet communicate the same information—each compares the antibiotics and bacteria and succinctly summarizes the influence of the gram staining factor.     

Accelerating molecular dynamic simulation on graphics processing units

We describe a complete implementation of all‐atom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force field terms, integration, constraints, and implicit solvent. We discuss the design of our algorithms and important optimizations needed to fully take advantage of a GPU. We evaluate its performance, and show that it can be more than 700 times faster than a conventional implementation running on a single CPU core. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009     

Some sufficient conditions for the E- and MV-optimality of block designs having blocks of unequal size

Summary In this paper we consider experimental situations in which ν treatments are to be tested inb blocks whereb _i blocks containk _i experimental units,i=1,...,p, k ₁<k ₂<...<k _p . The idea of a group divisible (GD) design is extended to that of a group divisible design with unequal block sizes (GDUB design) and then a number of results concerning the E- and MV-optimality of GD designs are generalized to the case of GDUB designs.     

Synthesis and Structures of Gallium‐β‐Diketiminate Complexes: Isolation of a Dinuclear Gallium(II) Complex

The sterically demanding β‐diketiminate ligand L^dmp [L^dmp = HC{(CMe)N(dmp)}₂, dmp = C₆H₃‐2,6‐Me₂] was used to stabilize various gallium complexes in the formal oxidation states +II and +III. The reaction of in situ generated [L^dmpLi] with gallium chloride affords [L^dmpGaCl₂] ( 1 ), which was used as starting complex to synthesize a variety of gallium(III) compounds [L^dmpGaX₂] [X = F ( 2 ), I ( 3 ), H ( 4 ), and Me ( 5 )]. Synthesis of the dinuclear complex [L^dmpGaI]₂ ( 6 ), with gallium in the formal oxidation state +II was accomplished by converting “GaI” with in situ generated [L^dmpLi] in toluene. All compounds were characterized by elemental analyses, NMR spectroscopy, LIFDI‐TOF‐MS, and single‐crystal X‐ray diffraction. Additionally DFT calculations were performed for analysis of the bonding in 6 .     

Solvent- and metal-free selective oxidation of thiols to disulfides using I2/DMSO catalytic system

We describe herein a simple, fast and inexpensive protocol for the oxidative coupling of thiols employing a stoichiometric amount of DMSO and iodine as the catalyst. Various aromatic disulfides were obtained in good to excellent yields in short reaction times at room temperature, while aliphatic disulfides were achieved in good yields when the reactions were conducted under microwave irradiation.