Folding nucleus and unfolding dynamics of protein 2GB1

The folding of many small proteins is kinetically a two-state process with one major free-energy barrier to overcome,which can be roughly regarded as the inverse process of unfolding.In this work,we first use a Gaussian network model to predict the folding nucleus corresponding to the major free-energy barrier of protein 2 GB1,and find that the folding nucleus is located in theβ-sheet domain.High-temperature molecular dynamics simulations are then used to investigate the unfolding process of 2 GB1.We draw free-energy surface from unfolding simulations,taking RMSD and contact number as reaction coordinates,which confirms that the folding of 2 GB1 is kinetically a two-state process.The comparison of the contact maps before and after the free energy barrier indicates that the transition from native to non-native structure of the protein is kinetically caused by the destruction of theβ-sheet domain,which manifests that the folding nucleus is indeed located in theβ-sheet domain.Moreover,the constrained MD simulation further confirms that the destruction of the secondary structures does not alter the topology of the protein retained by the folding nucleus.These results provide vital information for upcoming researchers to further understand protein folding in similar systems.     

Wildly Tunable,High-Efficiency MgO：PPLN Mid-IR Optical Parametric Oscillator Pumped by a Yb-Fiber Laser

We demonstrate a wildly tunable, high-eFficiency mid-infrared （mid-IR） output-coupled single resonant optical parametric oscillator （OC-SRO） pumped by a Yb-fiber laser. The compact mid-infrared source employs a 50- mm-long, multi-grating MgO-doped periodically poled lithium niobate （MgO-PPLN） crystal, providing as much as 1.73 W idler power at 3.012#m, and 1.27W signal power at 1645nm, corresponding to an overall conversion efficiency of 41.7% and a slope efficiency of 77.9%. In particular, the mid-infrared output power of 1.03 W and 0.67W are obtained at 3.7μm and 3.9μm, respectively, with an optical-to-optical conversion efficiency of 14.3% and 9.3%. Furthermore, the idler light is tunable from 3 μm to 3.9 μm by changing the periods from 31 to 28.5μm, with the output power 〉1 W over 78% of the tuning range. Our experimental results are pump power limited and further mid-IR power and conversion efficiency could be obtained with a suitable high-power pump source. The total OC-SRO output power rms at 2.6 W is about 0.6% during 2 h measurement.     

Reply to Comment on ＇Q-switched Tm：YAG Laser Intracavity-Pumped by a 1064 nm Lasers

The essential goal of that paper （Chin. Phys. Lett. 26（2009） 124211） was to obtain a 2μm Tm：YAG laser with short pulse output. A Q-switched technique is used to realize the short pulse output in our laser system. The idea presented by Dr. Nieolaie Pavel is right. In our work, the directly Q-switched 2μm Tm：YAG pulse laser is not realized. As a matter of fact, the Q switch is used to directly switch the 1μm Nd：YAG laser.     

A ZnGeP2 Optical Parametric Oscillator with Mid-IR Output Power 3W Pumped by a Tm,Ho:GdVO4 Laser

We report an efficient mid-infrared optical parametric oscillator （OPO） pumped by a pulsed Tm,Ho-codoped GdVO4 laser. The IO-W Tm,Ho：GdVO4 laser pumped by a 801 nm diode produces 20ns pulses with a repetition rate of lO kHz at wavelength of 2.0481μm. The ZnGeP2 （ZGP） OPO produces 15-ns pulses in the spectral regions 3.65-3.8μm and 4.45-4.65μm simultaneously. More than 3 W of mid-IR output power can be generated with a total OPO slope efficiency greater than 58% corresponding to incident 2μm pump power. The diode laser pump to mid-IR optical conversion efficiency is about 12%.     

Performance evaluation of ZnGeP2 optical parametric oscillator pumped by a Q-switched Tm,Ho:GdVO4 laser

A doubly resonant ZnGeP2 （ZGP） optical parametric oscillator （OPO） pumped by a novel Tm,Ho：GdVO4 laser was demonstrated. Cryogenic Tin（5 at.-%）, Ho（0.5 at.-%）：GdVO4 laser with high pulse repetition frequency （PRF） of 10 kHz at 2.05 μm was employed as pumping source of ZGP OPO. The 15-mm-long ZGP crystal, 55° cut for I-type phase-matching with low absorption coefficient less than 0.05 cm^-1 at 2 μm, was placed in a piano-piano cavity with resonator length of 30 mm. The ZGP OPO generated a total combined output power of 1.2 W at 3.75 and 4.52 μm under pumping power of 5.3 W, corresponding to slope efficiency of 40% from incident 2μm laser power to midinfrared （Mid-IR） output. A widely tunable range from 3.0 to 6.5 μm was achieved by changing the crystal angle only 3.5°.     

A novel 2-μm pulsed fiber laser based on a supercontinuum source and its application to mid-infrared supercontinuum generation

A new method to achieve 2-μm pulsed fiber lasers based on a supercontinuum(SC) is demonstrated. The incident pump light is a pulsed SC which contains a pump light and a signal light at the same time. The initial signal of the seed laser is provided by the incident pump light and amplified in the cavity. Based on this, we obtain a 2-μm pulsed laser with pulse repetition rate of 50 kHz and pulse width of 2 ns from the Tm-doped fiber laser. This 2-μm pulsed laser is amplified by two stages of fiber amplifiers, then the amplified laser is used for mid-infrared(mid-IR) SC generation in a 10-m length of ZrF4–BaF2–LaF3–AlF3–NaF(ZBLAN) fiber. An all-fiber-integrated mid-IR SC with spectrum ranging from 1.8 μm to4.3 μm is achieved. The maximal average output power of the mid-IR SC from the ZBLAN fiber is 1.24 W(average output power beyond 2.5 μm is 340 mW), corresponding to an output efficiency of 6.6% with respect to the 790-nm pump power.     

Optimizing the atom types of proteins through iterative knowledge-based potentials

Knowledge-based scoring functions have been widely used for protein structure prediction, protein–small molecule,and protein–nucleic acid interactions, in which one critical step is to find an appropriate representation of protein structures.A key issue is to determine the minimal protein representations, which is important not only for developing of scoring functions but also for understanding the physics of protein folding. Despite significant progresses in simplifying residues into alphabets, few studies have been done to address the optimal number of atom types for proteins. Here, we have investigated the atom typing issue by classifying the 167 heavy atoms of proteins through 11 schemes with 1 to 20 atom types based on their physicochemical and functional environments. For each atom typing scheme, a statistical mechanics-based iterative method was used to extract atomic distance-dependent potentials from protein structures. The atomic distance-dependent pair potentials for different schemes were illustrated by several typical atom pairs with different physicochemical properties. The derived potentials were also evaluated on a high-resolution test set of 148 diverse proteins for native structure recognition. It was found that there was a crossover around the scheme of four atom types in terms of the success rate as a function of the number of atom types, which means that four atom types may be used when investigating the basic folding mechanism of proteins. However, it was revealed by a close examination of typical potentials that 14 atom types were needed to describe the protein interactions at atomic level. The present study will be beneficial for the development of protein related scoring functions and the understanding of folding mechanisms.     

First-Principles Prediction of High-Pressure Phase of CaC6

The lattice dynamics of rhombohedral GaG6 is studied as a function orpressure to probe Its high pressure phase with low superconducting transition temperature using the density functional liner-response theory. The pressureinduced phase transition in CaC6 is attributable to the softening transverse acoustic （TA） phonon mode at the zone boundary X （0.5, 0.0, 0.5） point. The high pressure phase is then explored by performing fully structural optimization in the supercell which accommodates the atomic displacements corresponding to the eigenvectors of the unstable mode of TA（X）. The high-pressure phase is predicted to be a monoclinic unit cell with space group P21/m.     

High Resolution and High Sensitivity Measurement of Methane at 1.51μm

The high-resolution absorption spectrum of CH4 at 1.51μm is observed by direct absorption spectroscopy technique with a White absorption cell. Multi-peak fitting technique is adopted to reveal line positions and line intensities of CH4 from 6608cm^-1 to 6625 cm^-1. Special attention is paid on the determination of the line positions, and the accuracy is better than ±0.002cm^-1. A minimum measurable absorption of 2.1×10^-8 （3σ） has been achieved based on the measured direct absorption spectroscopy.     

Large Storage Window in a-SiNx/nc-Si/a-SiNx Sandwiched Structure for Nanocrystalline Silicon Floating Gate Memory Application

An a-SiNx/nanocrystalline silicon [（nc-Si）/a-SiNx] sandwiched structure is fabricated in a plasma enhanced chemical vapour deposition （PECVD） system at low temperature （250℃）. The nc-Si layer is fabricated from a hydrogen-diluted silane mixture gas by using a layer-by-layer deposition technique. Atom force microscopy measurement shows that the density of nc-Si is about 2 ×10^11 cm^-2. By the pretreatment of plasma nitridation, low density of interface states and high-quality interface between the Si substrate and a-SiNs insulator layer are obtained. The density of interface state at the midgap is calculated to be 1 ×10^10 cm^-2eV^-1 from the quasistatic and high frequency C - V data. The charging and discharging property of nc-Si quantum dots is studied by capacitance-voltage （C- V） measurement at room temperature. An ultra-large hysteresis is observed in the C - V characteristics, which is attributed to storage of the electrons and holes into the nc-Si dots. The long-term charge-loss process is studied and ascribed to low density of interface states at SiNx/Si substrate.     

The splitting of low-lying states for hydroxyl molecule under spin--orbit coupling

The splitting of potential energy curves for the states $X^{2}\Pi _{3/2}$, $^{2}\Pi _{1/2}$ and $A^{2}\Sigma ^{ +}$ of hydroxyl OH under spin--orbit coupling (SOC) has been calculated by using the SO multi-configuration quasi-degenerate perturbation theory (SO-MCQDPT). Their Murrell--Sorbie (M--S) potential functions have been derived, then, the spectroscopic constants for $X^{2}\Pi _{3/2}$,$^{ 2}\Pi _{1/2}$ and $A^{2}\Sigma ^{ + }$ have been derived from the M--S function. The calculated dissociation energies for the three states are $D_{0}$[OH($X^{2}\Pi _{3/2})$]=34966.632cm$^{-1}$, $D_{0}$[OH($^{2}\Pi _{1/2})$]=34922.802cm$^{-1}$, and $D_{0}$[OH($A^{2}\Sigma ^{ + })$]=17469.794cm$^{-1}$, respectively. The vertical excitation energy $\nu [ {{ }^2\Pi _{1/2} ( {\nu = 0} ) \to {X}{ }^2\Pi _{3/2} ( {\nu = 0} )} ] = 139.6{\rm cm}^{-{\rm 1}}$. All the spectroscopic data for the $X^{2}\Pi _{3/2}$ and $^{2}\Pi _{1/2 }$ are given for the first time except the dissociation energy of $X^{2}\Pi _{3/2}$.     

Impact of symmetric gate-recess length on the DC and RF characteristics of InP HEMTs

We fabricated a set of symmetric gate-recess devices with gate length of 70 nm.We kept the source-to-drain spacing(L_SD)unchanged,and obtained a group of devices with gate-recess length(L_recess)from 0.4μm to 0.8μm through process improvement.In order to suppress the influence of the kink effect,we have done SiN_X passivation treatment.The maximum saturation current density(ID_max)and maximum transconductance(g_m,max)increase as L_recess decreases to 0.4μm.At this time,the device shows ID_max=749.6 mA/mm at V_GS=0.2 V,V_DS=1.5 V,and g_m,max=1111 mS/mm at V_GS=?0.35 V,V_DS=1.5 V.Meanwhile,as L_recess increases,it causes parasitic capacitance C_gd and g_d to decrease,making f_max drastically increases.When L_recess=0.8μm,the device shows f_T=188 GHz and f_max=1112 GHz.     

Ab initio calculations on the α^3∑u^＋ state properties of dimer ^7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometry of the α^3∑u^＋ state for ^7Li2 is made at numerous basis sets such as 6-311＋＋G（2df）, cc-PVTZ, 6-311＋＋G（2df, p）, 6-311G（3df,3pd）, 6-311＋＋G（2df,2pd）, D95（3df,3pd）, 6-311＋＋G, DGDZVP, 6-311＋＋G（3df,2pd）, 6-311G（2df,2pd）, D95V＋＋, CEP-121G, 6-311＋＋G（d,p）, 6-311＋＋G（2df, pd） and 6-311＋＋G（3df,3pd） in full active space using a symmetry-adapted-cluster/ symmetry-adapted-cluster configuration-interaction （SAC/SAC=CI） method presented in Gaussian03 program package. The difference of the equilibrium geometries obtained by SPES and by OPT is reported. Analyses show that the results obtained by SPES are more reasonable than those obtained by OPT. We have calculated the complete potential energy curves at those sets over a wide internuclear distance range from about 3.0α0 to 37.0α0, and the conclusion is that the basis set cc-PVTZ is the most suitable one. With the potential obtained at ccopVTZ, the spectroscopic data （Te, De, D0, ωe,ωeХe, αe and Be） are computed and they are 1.006 eV, 338.71 cm^-1, 307.12 cm^-1, 64.88 cm^-1, 3.41 cm^-1, 0.0187 cm^-1 and 0.279 cm^-1, respectively, which are in good agreement with recent measurements. The total 11 vibrational states are found at J=0. Their corresponding vibrational levels and classical turning points are computed and compared with available RKR data, and good agreement is found. One inertial rotation constant （By） and six centrifugal distortion constants （Dr Hv, Lv, My, Nv, and Ov） are calculated. The scattering length is calculated to be -27.138α0, which is in good accord with the experimental data.     

High energy electron radiation effect on Ni/4H-SiC SBD and Ohmic contact

The Ni/4H-SiC Schottky barrier diodes (SBDs) and transfer length method (TLM) test patterns of Ni/4H-SiC Ohmic contacts were fabricated, and irradiated with 1~MeV electrons up to a dose of 3.43× 10¹⁴~e/cm^-2. After radiation, the forward currents of the SBDs at 2~V decreased by about 50%, and the reverse currents at -200~V increased by less than 30%. Schottky barrier height (φ _B ) of the Ni/4H-SiC SBD increased from 1.20~eV to 1.21~eV under 0~V irradiation bias, and decreased from 1.25~eV to 1.19~eV under -30~V irradiation bias. The degradation of φ _B could be explained by the variation of interface states of Schottky contacts. The on-state resistance (R_s) and the reverse current increased with the dose, which can be ascribed to the radiation defects in bulk material. The specific contact resistance (\rho_c) of the Ni/SiC Ohmic contact increased from 5.11× 10⁵~Ωega.cm² to 2.97× 10^-4~Ωega.cm².     

Zero biased Ge-on-Si photodetector with a bandwidth of 4.72~GHz at 1550~nm

High quality Ge was epitaxially grown on Si using ultrahigh vacuum/chemical vapor deposition (UHV/CVD). This paper demonstrates efficient germanium-on-silicon p-i-n photodetectors with 0.8~μm Ge, with responsivities as high as 0.38 and 0.21~A/W at 1.31 and 1.55~μ m, respectively. The dark current density is 0.37~mA/cm² and 29.4~mA/cm² at 0~V and a reverse bias of 0.5~V. The detector with a diameter of 30~μ m, a 3~dB-bandwidth of 4.72~GHz at an incident wavelength of 1550~nm and zero external bias has been measured. At a reverse bias of 3~V, the bandwidth is 6.28~GHz.     

Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH（X^2∏） radical

This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.     

Judd-Oflet analysis of spectrum and laser performance of Ho：YAP crystal end-pumped by 1.91μm Tm：YLF laser

The Ho:YAP crystal is grown by the Czochralski technique.The room temperature polarized absorption spectra of Ho:YAP crystal was measured on a c cut sample with 1 at% holmium.According to the obtained Judd-Ofelt intensity parameters Ω2 = 1.42 × 10-20 cm2,Ω4 = 2.92 × 10-20 cm2,and Ω6 = 1.71 × 10-20 cm2,this paper calculated the fluorescence lifetime to be 6 ms for 5I7 →5 I8 transition,and the integrated emission cross section to be 2.24×10-18 cm2.It investigates the room temperature Ho:YAP laser end pumped by a 1.91 μm Tm:YLF laser.The maximum output power was 4.1 W when the incident 1.91 μm pump power was 14.4 W.The slope efficiency is 40.8%,corresponding to an optical to optical conversion efficiency of 28.4%.The Ho:YAP output wavelength was centred at 2118 nm with full width at half maximum of about 0.8 nm.     

Investigation of transport properties of perovskite single crystals by pulsed and DC bias transient current technique

Time-of-flight (ToF) transient current method is an important technique to study the transport characteristics of semiconductors. Here, both the direct current (DC) and pulsed bias ToF transient current method are employed to investigate the transport properties and electric field distribution inside the MAPbI$_{3}$ single crystal detector. Owing to the almost homogeneous electric field built inside the detector during pulsed bias ToF measurement, the free hole mobility can be directly calculated to be about 22 cm$^{2}\cdot$V$^{-1}\cdot$s$^{-1}$, and the hole lifetime is around 6.5 μs-17.5 μs. Hence, the mobility-lifetime product can be derived to be $1.4\times 10^{-4}$ cm$^{2}\cdot$V$^{-1}$-$3.9\times 10^{-4}$ cm$^{2}\cdot$V$^{-1}$. The transit time measured under the DC bias deviates with increasing voltage compared with that under the pulsed bias, which arises mainly from the inhomogeneous electric field distribution inside the perovskite. The positive space charge density can then be deduced to increase from 3.1$\times10^{10}$ cm$^{-3}$ to 6.89$\times 10^{10}$ cm$^{-3}$ in a bias range of 50 V-150 V. The ToF measurement can provide us with a facile way to accurately measure the transport properties of the perovskite single crystals, and is also helpful in obtaining a rough picture of the internal electric field distribution.     

Spin polarization effect for molecule Ta2

Density functional theory （DFT） （B3p86） has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is ^7∑u^＋, which shows the spin polarization effect for molecule Ta2 of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta2 is a 7-multiple state indicates a spin polarization effect of molecule Ta2 of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta2 is minimized. It can be concluded that the effect of parallel spin of the molecule Ta2 is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell-Sorbie potential functions with parameters for the ground state ^7∑u^＋ and other states of the molecule Ta2 are derived. The dissociation energy De, equilibrium bond length Re and vibration frequency we for the ground state of molecule Ta2 are 4.5513eV, 0.2433nm and 173.06cm^-1, respectively. Its force constants f2, f3 and f4 are 1.5965×10^2aJ.nm^-2, -6.4722×10^3aJ·nm^-3 and 29.4851×10^4aJ·nm^-4, respectively. Other spectroscopic data we xe, Be and αe for the ground state of Ta2 are 0.2078cm^-1, 0.0315 cm^-1 and 0.7858×10^-4 cm^-1, respectively.     

The dissociation pathways of N2+ in intense femtosecond laser fields

Using a neutral N2 beam as target,this paper studies the dissociation of N2+ in intense femtosecond laser fields(45 fs,～1×10 16 W/cm 2) at the laser wavelength of 800 nm based on the time-of-flight mass spectra of N + fragment ions.The angular distributions of N+ and the laser power dependence of N + yielded from different dissociation pathways show that the dissociation mechanisms mainly proceed through the couplings between the metastable states(A,B and C) and the upper excited states of N2+.A coupling model of light-dressed potential energy curves of N+2 is used to interpret the kinetic energy release of N+.