Lysozyme has been successfully used to solvate carbon nanotubes (CNT). Extensive molecular dynamics simulations show that 1) a favorite site of adsorption exists, 2) the protein-tube interaction region is located far from the active site, 3) two protein helices act as a tweezer that grips the nanotube, 4) a localized protein re-arrangement hides the tube from the solvent, and 5) aminic and amidic moieties of lysozyme behave similarly to surfactants in the solvation of the tube.

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A new Direct SCF-Hartree Fock program (DSCF) has been improved by the method of DIIS. 17], 18] General performance measurement tools, as provided on the SGIPower Challenge/R10000 (194 MHz) running IRIX 6.2, which are the shell-commands perfex -a a.out and ssrun -[pcsampl, ideal, usertime] a.out, have been used for profiling the code. The main cpu-time-consuming subroutine was detected and parallel versions for PVM 3.3 as well as MPI have been deduced. An additional module for the purpose of achieving load-balance was introduced and obtained speed-up parameters are presented and compared.