Temperature dependence of the distribution of the first passage time: Results from discontinuous molecular dynamics simulations of an all-atom model of the second beta-hairpin fragment of protein G

More than 22 000 folding kinetic simulations were performed to study the temperature dependence of the distribution of first passage time (FPT) for the folding of an all-atom Go-like model of the second beta-hairpin fragment of protein G. We find that the mean FPT (MFPT) for folding has a U (or V)-shaped dependence on the temperature with a minimum at a characteristic optimal folding temperature T-opt*. The optimal folding temperature T-opt* is located between the thermodynamic folding transition temperature and the solidification temperature based on the Lindemann criterion for the solid. Both the T-opt* and the MFPT decrease when the energy bias gap against nonnative contacts increases. The high-order moments are nearly constant when the temperature is higher than T-opt* and start to diverge when the temperature is lower than T-opt*. The distribution of FPT is close to a log-normal-like distribution at T* greater than or equal to T-opt*. At even lower temperatures, the distribution starts to develop long power-law-like tails, indicating the non-self-averaging intermittent behavior of the folding dynamics. It is demonstrated that the distribution of FPT can also be calculated reliably from the derivative of the fraction not folded (or fraction folded), a measurable quantity by routine ensemble-averaged experimental techniques at dilute protein concentrations.

Reverse atom transfer radical polymerization of (-)-menthyl methacrylate

The reverse atom transfer radical polymerization(RATRP) of (-)-menthyl methacrylate ((-)-MnMA) with AIBN(AIBN/CuCl2/bipyridine(bipy) or (-)sparteine((-)Sp) =1/2/4) initiating system in THF has been studied. The dependence of the specific rotation on molecular weight was investigated.

A novel dimer - Heteropolytungstate with a vanadium atom as the centre - Synthesis and structural characterization of (H3O)(4)[VW12O40Na (H2O)(4)](2)

A novel dimer-tungstovanadate, (H3O)(4)[VW12O40Na (H2O)(4)](2), was hydrothermally synthesized and structurally characterized by single crystal X-ray diffraction, IR spectra, TGA-DSC thermal analysis and polarograpy. The yellowish crystal crystallized in the triclinic system, space group P1, a = 1.464 5(3) nm, b = 1.468 6(3) nm, c = 1.411 1(3) nm, alpha = 111.82(2)degrees, beta = 93.17(3)degrees, gamma = 117.47(3)degrees, V = 2.210 6(8) nm(3), Z = 1, D-c = 4.552 g . cm(-3), lambda (Mo K alpha) = 0.071 073 nm, mu = 31.402 mm(-1) F(000) = 2 6481 R = 0.078 0. The title compound consists of two Keggin structure units linked together with two hydrated sodium cations to form a dimer with a porous structure with the pore dimension of 0.766 nm X 0.778 5 nm.

Extraction and separation of thorium and ytterbium with bis (2,4,4-trimethylpentyl) phosphinic acid using a hollow fiber membrane extractor

The based membrane extraction of Th4+ and Yb3+ was studied in HBTMPP-heptane using a hollow fibber membrane. The separation method of Th4+ and Yb3+ was proposed by kinetics competition. The separation operation of Th4+ and Yb3+ mixture was carried out by two successive extraction and stripping simultaneously. The concentration ratio of Th4+ to Yb3+ is 16.74 in the stripping solution. The recovery and purity of Th4+ are 71.6% and 95.74% respectively.

Effect of polyvinylidene fluoride hollow fiber membranes on mass transfer of samarium

The influence of swelling and stripping acidity on the mass transfer coefficient based on water phase and the inner diameters of membranes were studied with P507-HCl-Sm as working system in the two different kinds of hollow fiber membranes. Effects of extractant concentration, H+ concentration in aqueous phase and Sm3+ concentration on extraction rate were discussed and the corresponding reaction series were obtained. According to the investigations on the interfacial kinetics, the reaction kinetics equation and reaction rate constant were obtained.

The multicolour three-photon resonant ionization spectrum studies in uranium atom

The multicolour three-photon resonant ionization spectra of U-238 were measured by using the pulsed dye lasers system synchronously pumped by a frequency doubled Nd:YAG-laser 532 nm output(operated at 10 Hz),a device for atomic beam of U, time-of-flight mass spectrometer and boxcar integrator. The dye laser pulses have a 6 ns duration. Beams from the dye lasers, which have the same polarization direction and are focused by lenses, entered an interaction chamber through opposite windows on a common axis and spatialy overlapped the U atomic beam. The optical pulse from dye laser DL2 was delayed to arrive at the interaction region 8 ns after the pulse from dye laser DL1; in the same way,the pulse from DL3 was delayed 8 ns after from DL2. The atomic beam device was made from stainless steel. We generated the U vapor by heating solid U in a graphite crucible by e-type electron -field on first excited states were studied in uranium atom. The question how to determine single-colour, two-colour and three-colour three-photon resonant ionization peak in the three-colour three-photon resonant ionization spectra diagram were solved.

Separation of zinc(II) from europium(III) by using hollow fiber membrane

Extraction and separation of Eu3+ and Zn2+ in sulfuric acid solution was investigated by hollow fiber membrane with cyanex 302 (bis (2,4,4-trimethylpentyl) monothiophosphinic acid) in counter-currently circulating operation. Reaction mechanism of membrane extraction and effect of extractant concentration and H+ concentration in aqueous phase on the mass transfer coefficient were discussed. It can be concluded that Zn2+ can be extracted completely from Eu3+ sulfate solution according to the kinetics competing difference. In one extractor process, extraction percentage of Zn2+ was not completely and Eu3+ was not extracted. Extraction percentage of Zn2+ reached 94.92%, but Eu3+ only reached 8.59% after 100 minutes extraction in two series connectors and that of Zn2+ and Eu3+ reached 99.9% and 6.53% respectively after 40 minutes extraction in three series connectors.

Atom space distance and computing of molecular similarity

A mathematical model on computation of molecular similarity was suggested, The algorithmic techniques for measuring the degree of similarity between pairs of three-dimensional chemical molecules was represented by modified interatomic distance matrices. Current work was carried out on Indigo 2 work station with Sybyl software. Four groups of molecules were used to compute the molecules similarity to testing the mathematical model with satisfactory results.

Separation of Th4+ and RE3+ with hollow fiber extraction

Separation of Th4+ and RE3+ was investigated by hollow fiber membrane extraction with N1923 in countercurrent recirculating operation. The effect of Hf concentration in aqueous phase and flow rates of aqueous and organic phases on mass transfer coefficient was tested. Then the extraction of Th4+ from RE sulfate obtained from Baotou ore was carried out. The results obtained show that the mass transfer coefficient of Th4+ changes with the flow rate of aqueous phase, but does not change with the flow rate of organic phase and H+ concentration in aqueous phase, which suggests that the mass transfer rate of Th4+ is controlled bg that in the water critical layer, The mass transfer rate of RE3+ does not change with the flow rate of water phase, changes a little with the flow rate of organic phase, and changes with H+ concentration, which suggests that the mass transfer rate is controlled by their reaction rate with N1923. Th4+ could be extracted completely in 8 h from RE sulfate solution of Baotou ore with relatively less extraction of RE3+. So the separation of radioactive element under the sealed condition could be done.

Separation of Ce(IV) and RE(III) with hollow fiber membrane-based extraction

Separation of Ce(IV) and RE(III) was investigated by hollow fiber membrane-based extraction with contercurrent recirculating operation. The mass transfer coefficients of Ce(IV) and RE(III) and the effective factors to them were tested. The results show the mass transfer coefficient of Ce(IV) is larger than that of RE(III), and their mass transfer mechanism is different. The mass transfer of Ce(IV) was controlled by the resistance in water critical layer due to its more rapid interfacial reaction rate and larger distribution coefficient, which was different from RE(III) mass transfer with a slow interfacial reaction rate and small distribution coefficient. Ce(IV) was separated from the mixed solution of Ce(IV) and RE(III) by means of the difference of their mass transfer rates.

Studies on extraction and mass transfer of samarium and neodymium in hollow fiber membrane (HFM) with HEH/EHP

The membranes of polyvinylidene fluoride, which were synthesized by our laboratory, were used to study the transfer and extraction performances of Nd(III) and Sm(III) with the extraction system of HEH/EHP-kerosene. The results show that the membrane material was suitable to the study on membrane extraction, and could offer a good transfer performance in the membrane construction parameters selected, The extraction reaction in the membrane module was the same as that in liquid-liquid process, HEH/EHP ammoniated for increasing the mass transfer coefficient was almost the same with increasing the concentration of HEH/EHP, and H+ was still transferred first at higher pH range of feed solution when HEH/EHP was ammoniated, The controlling model of the membrane extraction process was the diffusion model accompanied by interfacial reaction, The controlling function of interfacial reaction would increase gradually with the increasing of the membrane pore size. The mass transfer coefficient increased when extraction and stripping were carried out simultaneously.

SIMULATION OF THE OXYGEN-ATOM VACANCY IN THE HIGH-TEMPERATURE SUPERCONDUCTOR TIBA2CAN-1CUNO2N+2.5(N = 1)

These simulation calculations for the oxygen-atom vacancy in the high temperature superconductor TlBa2Ca(n-1)Cu(n)O2n+2.5(n = 1) have been performed by means of the tight-binding approximation based on the EHMO method. The results indicate that the effect of the oxygen-atom vacancy on the charge distributions at the Tl-, Ba-, Cu- and O-atom sites is appreciably different and that there may exist two kinds of Cu cation with different net charges (approximately + 3.0 or approximately + 1.0) due to the oxygen-atom vacancy in the lattice. The electric field gradient at the site of the oxygen-atom vacancy has been calculated. The position of the oxygen-atom vacancy which favours the high temperature superconductivity of TlBa2Ca(n-1)Cu(n)O2n+2.5(n = 1) has been discussed.