Replacement of PBNA in HB and HC polymers used in SRM propellant and liner

The antioxidant phenyl-beta-naphthylamine (PBNA) was used in both HB and HC polymers. The sole (domestic) supplier of PBNA has withdrawn this product from the market, primarily because of suspected health hazards. Commercially available substitute(s) were selected and qualified for use in the two polymers

Pathways to folding, nucleation events and native geometry

We perform extensive Monte Carlo simulations of a lattice model and the Go potential to investigate the existence of folding pathways at the level of contact cluster formation for two native structures with markedly different geometries. Our analysis of folding pathways revealed a common underlying folding mechanism, based on nucleation phenomena, for both protein models. However, folding to the more complex geometry (i.e. that with more non-local contacts) is driven by a folding nucleus whose geometric traits more closely resemble those of the native fold. For this geometry folding is clearly a more cooperative process.Comment: Accepted in J. Chem. Phy

A Multicanonical Molecular Dynamics Study on a Simple Bead-Spring Model for Protein Folding

We have performed a multicanonical molecular dynamics simulation on a simple model protein.We have studied a model protein composed of charged, hydrophobic, and neutral spherical bead monomers.Since the hydrophobic interaction is considered to significantly affect protein folding, we particularly focus on the competition between effects of the Coulomb interaction and the hydrophobic interaction. We found that the transition which occurs upon decreasing the temperature is markedly affected by the change in both parameters and forms of the hydrophobic potential function, and the transition changes from first order to second order, when the Coulomb interaction becomes weaker.Comment: 7 pages, 6 postscript figures, To appear in J.Phys.Soc.Jpn. Vol.70 No.

Protein Folding and Spin Glass

We explicitly show the connection between the protein folding problem and spin glass transition. This is then used to identify appropriate quantities that are required to describe the transition. A possible way of observing the spin glass transition is proposed.Comment: Revtex3+epsf, 8 pages and one postscript figure tarred, compressed and uuencoded--appended at the end of the file. Minor TeX change

The effect of local thermal fluctuations on the folding kinetics: a study from the perspective of the nonextensive statistical mechanics

Protein folding is a universal process, very fast and accurate, which works consistently (as it should be) in a wide range of physiological conditions. The present work is based on three premises, namely: ($i$) folding reaction is a process with two consecutive and independent stages, namely the search mechanism and the overall productive stabilization; ($ii$) the folding kinetics results from a mechanism as fast as can be; and ($iii$) at nanoscale dimensions, local thermal fluctuations may have important role on the folding kinetics. Here the first stage of folding process (search mechanism) is focused exclusively. The effects and consequences of local thermal fluctuations on the configurational kinetics, treated here in the context of non extensive statistical mechanics, is analyzed in detail through the dependence of the characteristic time of folding ($\tau$) on the temperature $T$ and on the nonextensive parameter $q$.The model used consists of effective residues forming a chain of 27 beads, which occupy different sites of a $3-$D infinite lattice, representing a single protein chain in solution. The configurational evolution, treated by Monte Carlo simulation, is driven mainly by the change in free energy of transfer between consecutive configurations. ...Comment: 19 pages, 3 figures, 1 tabl

Sequence Dependence of Self-Interacting Random Chains

We study the thermodynamic behavior of the random chain model proposed by Iori, Marinari and Parisi, and how this depends on the actual sequence of interactions along the chain. The properties of randomly chosen sequences are compared to those of designed ones, obtained through a simulated annealing procedure in sequence space. We show that the transition to the folded phase takes place at a smaller strength of the quenched disorder for designed sequences. As a result, folding can be relatively fast for these sequences.Comment: 14 pages, uuencoded compressed postscript fil

What is "system": the information-theoretic arguments

The problem of "what is 'system'?" is in the very foundations of modern quantum mechanics. Here, we point out the interest in this topic in the information-theoretic context. E.g., we point out the possibility to manipulate a pair of mutually non-interacting, non-entangled systems to employ entanglement of the newly defined '(sub)systems' consisting the one and the same composite system. Given the different divisions of a composite system into "subsystems", the Hamiltonian of the system may perform in general non-equivalent quantum computations. Redefinition of "subsystems" of a composite system may be regarded as a method for avoiding decoherence in the quantum hardware. In principle, all the notions refer to a composite system as simple as the hydrogen atom.Comment: 13 pages, no figure

Twist and writhe dynamics of stiff filaments

This letter considers the dynamics of a stiff filament, in particular the coupling of twist and bend via writhe. The time dependence of the writhe of a filament is $W_r^2\sim L t^{1/4}$ for a linear filament and $W_r^2\sim t^{1/2} / L$ for a curved filament. Simulations are used to study the relative importance of crankshaft motion and tube like motion in twist dynamics. Fuller's theorem, and its relation with the Berry phase, is reconsidered for open filamentsComment: 7 Pages with 2 figure

Highly Designable Protein Structures and Inter Monomer Interactions

By exact computer enumeration and combinatorial methods, we have calculated the designability of proteins in a simple lattice H-P model for the protein folding problem. We show that if the strength of the non-additive part of the interaction potential becomes larger than a critical value, the degree of designability of structures will depend on the parameters of potential. We also show that the existence of a unique ground state is highly sensitive to mutation in certain sites.Comment: 14 pages, Latex file, 3 latex and 6 eps figures are include