Single-molecule dynamics reveals cooperative binding-folding in protein recognition

The study of associations between two biomolecules is the key to understanding molecular function and recognition. Molecular function is often thought to be determined by underlying structures. Here, combining a single-molecule study of protein binding with an energy-landscape-inspired microscopic model, we found strong evidence that biomolecular recognition is determined by flexibilities in addition to structures. Our model is based on coarse-grained molecular dynamics on the residue level with the energy function biased toward the native binding structure ( the Go model). With our model, the underlying free-energy landscape of the binding can be explored. There are two distinct conformational states at the free-energy minimum, one with partial folding of CBD itself and significant interface binding of CBD to Cdc42, and the other with native folding of CBD itself and native interface binding of CBD to Cdc42. This shows that the binding process proceeds with a significant interface binding of CBD with Cdc42 first, without a complete folding of CBD itself, and that binding and folding are then coupled to reach the native binding state.

The change of characteristics of tidal wave in the Changjiang River mouth area since the post-glacial transgression maximum

During the period of the post-glacial transgression maximum (PGTM), there was a huge trumpet estuary in the modern Changjiang River Delta area. The location and the shape of the Paleo-Changjiang River Estuary (PCRE) were much different from those of the present Changjiang River Estuary. The study on the change of characteristics of tidal wave in the Changjiang River mouth area since the PGTM can help to understand better the dynamic development of the Changjiang River Delta. The course curves of tidal level and tidal current velocity during a single tidal cycle for 35 points are calculated, and characteristics of tidal waves in the PCRE and its adjacent area are compared with those of tidal waves in the modern Changjiang River mouth area. The results show that the tidal waves within the PCRE and in its adjacent area during the period of the PGTM belonged to standing wave or a mixture of standing wave and progressive wave. Since then, the tidal wave in the Changjiang River mouth become gradually to be progressive wave with the PCRE being filled and the Changjiang River mouth shifting southeastwards.

Responses of summertime extreme wave heights to local climate variations in the East China Sea

We detected the responses of summertime extreme wave heights (H-top10, average of the highest 10% of significant wave heights in June, July and August) to local climate variations in the East China Sea by applying an empirical orthogonal function analysis to Htop10 derived from the WAVEWATCH- III wave model driven by 6 hourly sea surface wind fields from ERA-40 reanalysis over the period 1958-2002. Decreases in H-top10 in the northern East China Sea ( Yellow Sea) correspond to attenuation of the East Asian Summer Monsoon, while increases in the south are primarily due to enhancement of tropical cyclone activities in the western North Pacific.

Distribution of the nonlinear random ocean wave period

Because of the intrinsic difficulty in determining distributions for wave periods, previous studies on wave period distribution models have not taken nonlinearity into account and have not performed well in terms of describing and statistically analyzing the probability density distribution of ocean waves. In this study, a statistical model of random waves is developed using Stokes wave theory of water wave dynamics. In addition, a new nonlinear probability distribution function for the wave period is presented with the parameters of spectral density width and nonlinear wave steepness, which is more reasonable as a physical mechanism. The magnitude of wave steepness determines the intensity of the nonlinear effect, while the spectral width only changes the energy distribution. The wave steepness is found to be an important parameter in terms of not only dynamics but also statistics. The value of wave steepness reflects the degree that the wave period distribution skews from the Cauchy distribution, and it also describes the variation in the distribution function, which resembles that of the wave surface elevation distribution and wave height distribution. We found that the distribution curves skew leftward and upward as the wave steepness increases. The wave period observations for the SZFII-1 buoy, made off the coast of Weihai (37A degrees 27.6' N, 122A degrees 15.1' E), China, are used to verify the new distribution. The coefficient of the correlation between the new distribution and the buoy data at different spectral widths (nu=0.3-0.5) is within the range of 0.968 6 to 0.991 7. In addition, the Longuet-Higgins (1975) and Sun (1988) distributions and the new distribution presented in this work are compared. The validations and comparisons indicate that the new nonlinear probability density distribution fits the buoy measurements better than the Longuet-Higgins and Sun distributions do. We believe that adoption of the new wave period distribution would improve traditional statistical wave theory.

Improvement of different source function expressions in SWAN model for the Bohai Sea

The simulating wave nearshore (SWAN) wave model has been widely used in coastal areas, lakes and estuaries. However, we found a poor agreement between modeling results and measurements in analyzing the chosen four typical cases when we used the default parameters of the source function formulas of the SWAN to make wave simulation for the Bohai Sea. Also, it was found that at the same wind process the simulated results of two wind generation expressions (Komen, Janssen) demonstrated a large difference. Further study showed that the proportionality coefficient alpha in linear growth term of wave growth source function plays an unperceived role in the process of wave development. Based on experiments and analysis, we thought that the coefficient alpha should change rather than be a constant. Therefore, the coefficient alpha changing with the variation of friction velocity U (*) was introduced into the linear growth term of wave growth source function. Four weather processes were adopted to validate the improvement in the linear growth term. The results from the improved coefficient alpha agree much better with the measurements than those from the default constant coefficient alpha. Furthermore, the large differences of results between Komen wind generation expression and Janssen wind generation expression were eliminated. We also experimented with the four weather processes to test the new white-capping mechanisms based on the cumulative steepness method. It was found that the parameters of the new white-capping mechanisms are not suitable for the Bohai Sea, but Alkyon's white-capping mechanisms can be applicable to the Bohai Sea after amendments, demonstrating that this improvement of parameter alpha can improve the simulated results of the Bohai Sea.

On the nonlinear integral transform of an ocean wave spectrum into an along-track interferometric synthetic aperture radar image spectrum

We present a new nonlinear integral transform relating the ocean wave spectrum to the along-track interferometric synthetic aperture radar (AT-INSAR) image spectrum. The AT-INSAR, which is a synthetic aperture radar (SAR) employing two antennas displaced along the platform's flight direction, is considered to be a better instrument for imaging ocean waves than the SAR. This is because the AT-INSAR yields the phase spectrum and not only the amplitude spectrum as with the conventional SAR. While the SAR and AT-INSAR amplitude spectra depend strongly on the modulation of the normalized radar cross section (NRCS) by the long ocean waves, which is poorly known, the phase spectrum depends only weakly on this modulation. By measuring the phase difference between the signals received by both antennas, AT-INSAR measures the radial component of the orbital velocity associated with the ocean waves, which is related to the ocean wave height field by a well-known transfer function. The nonlinear integral transform derived in this paper differs from the one previously derived by Bao et al. [1999] by an additional term containing the derivative of the radial component of the orbital velocity associated with the long ocean waves. By carrying out numerical simulations, we show that, in general, this additional term cannot be neglected. Furthermore, we present two new quasi-linear approximations to the nonlinear integral transform relating the ocean wave spectrum to the AT-INSAR phase spectrum.

Statistical distribution of wave-surface elevation for second-order random directional ocean waves in finite water depth

Based on the second-order random wave solutions of water wave equations in finite water depth, a statistical distribution of the wave-surface elevation is derived by using the characteristic function expansion method. It is found that the distribution, after normalization of the wave-surface elevation, depends only on two parameters. One parameter describes the small mean bias of the surface produced by the second-order wave-wave interactions. Another one is approximately proportional to the skewness of the distribution. Both of these two parameters can be determined by the water depth and the wave-number spectrum of ocean waves. As an illustrative example, we consider a fully developed wind-generated sea and the parameters are calculated for various wind speeds and water depths by using Donelan and Pierson spectrum. It is also found that, for deep water, the dimensionless distribution reduces to the third-order Gram-Charlier series obtained by Longuet-Higgins [J. Fluid Mech. 17 (1963) 459]. The newly proposed distribution is compared with the data of Bitner [Appl. Ocean Res. 2 (1980) 63], Gaussian distribution and the fourth-order Gram-Charlier series, and found our distribution gives a more reasonable fit to the data. (C) 2002 Elsevier Science B.V. All rights reserved.

Statistical distribution of nonlinear random wave height

A statistical model of random wave is developed using Stokes wave theory of water wave dynamics. A new nonlinear probability distribution function of wave height is presented. The results indicate that wave steepness not only could be a parameter of the distribution function of wave height but also could reflect the degree of wave height distribution deviation from the Rayleigh distribution. The new wave height distribution overcomes the problem of Rayleigh distribution that the prediction of big wave is overestimated and the general wave is underestimated. The prediction of small probability wave height value of new distribution is also smaller than that of Rayleigh distribution. Wave height data taken from East China Normal University are used to verify the new distribution. The results indicate that the new distribution fits the measurements much better than the Rayleigh distribution.

Probability distribution of random wave-current forces

Based on the second-order solutions obtained for the three-dimensional weakly nonlinear random waves propagating over a steady uniform current in finite water depth, the joint statistical distribution of the velocity and acceleration of the fluid particle in the current direction is derived using the characteristic function expansion method. From the joint distribution and the Morison equation, the theoretical distributions of drag forces, inertia forces and total random forces caused by waves propagating over a steady uniform current are determined. The distribution of inertia forces is Gaussian as that derived using the linear wave model, whereas the distributions of drag forces and total random forces deviate slightly from those derived utilizing the linear wave model. The distributions presented can be determined by the wave number spectrum of ocean waves, current speed and the second order wave-wave and wave-current interactions. As an illustrative example, for fully developed deep ocean waves, the parameters appeared in the distributions near still water level are calculated for various wind speeds and current speeds by using Donelan-Pierson-Banner spectrum and the effects of the current and the nonlinearity of ocean waves on the distribution are studied. (c) 2006 Elsevier Ltd. All rights reserved.

大气季节内振荡对东亚夏季风活动的影响研究

利用ERA40逐日再分析资料、NCEP/NCAR2逐日再分析资料、中国740个测站日降水资料、上海台风研究所提供的西太平洋热带气旋资料、Kaplan等重建的月平均SSTA资料、NOAA逐日长波辐射（OLR）等资料，应用离散功率谱分析、带通滤波、EOF分析等统计方法，研究了东亚夏季风(EASM）的移动特征、东亚地区季节内振荡(ISO)的基本特征、季节内振荡对东亚夏季风活动的影响、季节内振荡对东亚夏季风异常活动的影响机理。主要结论如下： （1）综合动力和热力因素定义了可动态描述东亚夏季风移动和强度的指数，并利用该指数研究了东亚夏季风的爆发和移动的季节内变化及其年际和年代际变化特征。研究发现，气候平均东亚夏季风前沿分别在28候、33候、36候、38候、40候、44候出现了明显的跳跃。东亚夏季风活动具有显著的年际变率，主要由于季风前沿在某些区域异常停滞和突然跨越北跳或南撤引起，造成中国东部旱涝灾害频繁发生。东亚夏季风的活动具有明显的年代际变化，在1965年、1980年、1994年发生了突变，造成中国东部降水由“南旱北涝”向“南涝北旱”的转变。 （2）东亚季风区季节内变化具有10~25d和30~60d两个波段的季节内振荡周期，以30-60d为主。存在三个主要低频模态，第一模态主要表征了EASM在长江中下游和华北地区活动期间的低频形势；第二模态印度洋-菲律宾由低频气旋式环流控制，主要表现了ISO在EASM爆发期间的低频形势；第三模态主要出现在EASM在华南和淮河活动期间的低频形势。第一模态和第三模态是代表东亚夏季风活动异常的主要低频形势。 （3）热带和副热带地区ISO总是沿垂直切变风的垂直方向传播。因此，在南海-菲律宾东北风垂直切变和副热带西太平洋北风垂直切变下，大气热源激发菲律宾附近交替出现的低频气旋和低频反气旋不断向西北传播，副热带西太平洋ISO以向西传播为主。中高纬度地区，乌拉尔山附近ISO以向东、向南移动或局地振荡为主；北太平洋中部ISO在某些情况下向南、向西传播。 （4）季风爆发期，伴随着热带东印度洋到菲律宾一系列低频气旋和低频反气旋， 冷空气向南输送，10~25天和30~60天季节内振荡低频气旋同时传入南海加快了南海夏季风的爆发。在气候态下，ISO活动表现的欧亚- 太平洋（EAP）以及太平洋-北美（PNA）低频波列分布特征(本文提出的EAP和PNA低频波列与传统意义上的二维定点相关得到的波列不同)。这种低频分布形式使得欧亚和太平洋中高纬度的槽、脊及太平洋副热带高压稳定、加强，东亚地区的低频波列则成为热带和中高纬度ISO相互作用影响东亚夏季风活动的纽带。不同的阶段表现不同的低频模态，30~60d低频模态的转变加快了EASM推进过程中跳跃性；30-60d低频模态的维持使得EASM前沿相对停滞。 （5）30-60d滤波场，菲律宾海域交替出现的低频气旋和低频反气旋不断向西北传播到南海-西太平洋一带。当南海-西太平洋地区低频气旋活跃时，季风槽加强、东伸，季风槽内热带气旋（TC）频数增加；当南海-西太平洋低频反气旋活跃时，季风槽减弱、西退，TC处于间歇期，生成位置不集中。 （6）在El Nino态下，大气季节内振荡偏弱，北传特征不明显，但ISO由中高纬度北太平洋中部向南和副热带西太平洋向西的传播特征显著，东亚地区ISO活动以第三模态为主，EASM集中停滞在华南和淮河流域，常伴随着持续性区域暴雨的出现，易造成华南和江淮流域洪涝灾害，长江和华北持续干旱。在La Nina态下，大气季节内振荡活跃，且具有明显的向北传播特征，PNA低频波列显著，东亚地区ISO活动以第一模态单峰为主；EASM主要停滞在长江中下游和华北地区，这些地区出现异常持续强降水，华南和淮河流域多干旱；在El Nino态向La Nina态转换期，ISO活动以第一模态双峰为主，长江中下游常常出现二度梅。

砂泥岩薄互层储层预测方法与应用研究

With the deeply development of exploration and development in petroleum in China, new increasing reserves are found in old oil fields and the verge of the old ones through re-study of geological property. It is more and more important to discovery and develop thin layer or thin inter-bedded layers reservoirs. All of the targets are thin sand-shale inter-bedded reservoirs and the core technology is reservoir predictions between wells in thin sand-shale inter-bedded layers. The continuity of the thin sand-shale inter-bedded layers in space or separating and heterogeneity is the key of reservoir geology research. The seismic reflection, high resolution analysis method and inversion method to thin sand-shale inter-bedded layers are thorough discussed and deeply studied in this paper to try to find the methods and resolutions of reservoir geology research. The below is followed. 1. Based on the pre-research of other people, five models are created: the sand sphenoid body, interlay sandstone and interlay shale of the equal thickness, interlay sandstone of the equal thickness and interlay shale of the unequal thickness, interlay sandstone of the unequal thickness and interlay shale of the unequal thickness, interlay sandstone of the changing thickness in sequence and interlay shale of the changing thickness in sequence. Then the study of the forward modeling are conducted on the thin layer and thin inter-bedded layers geological characters and seismic reflections including amplitude, frequency, phase, wave shape and time-frequency responding in the domains of time and frequency. The affect of petro-physics difference of layers, single thin layer thickness, thickness of inter-bedded, layer number of inter-bedded, incident wavelet domain frequency and types, sample interval to seismic reflection characters, frequency spectrum and time-frequency respond of reflectivity is theoretically discussed. 2. Qualitatively analyzing the sedimentary rhythm of the thin inter-bedded layers in vertical orientation and computing the single layer thickness or the average thickness with the method of generalized S transform. Identifying the reflecting interface or lithology interface using the amplitude value of amplitude spectrum domain frequency. 3. Based on the seismic respond of thin sand-shale inter-bedded layers, bring out the high resolution analysis method of seismic data in thin sand-shale inter-bedded layers using wavelet analysis and the idea of affecting low and high frequency with middle frequency. Then analyzing the effect to the method and testing some wavelets in the method. This method is applied to the theoretical models and the field data. 4. Bring forward one improved very fast simulated annealing method (IVFSA) to resolve the problem nonlinearity and multi-parameters of the inversion in thin inter-bedded layers. And IVFSA is more productive and higher precision than general ways. 5. New target constrained function is used in the inversion based on the property of the inversion in thin inter-bedded layers. 6. Making the full use of geological and logging information, IVFSA and the new function are applied in the non-linear inversion to improve reservoir prediction and evaluation in thin inter-bedded formations combined with the idea of logging and seismic inversion. This method was applied to the field data and got good results.

双聚焦偏移速度估计与可分表示叠前弹性反演

In exploration seismology, the geologic target of oil and gas reservoir in complex medium request the high accuracy image of the structure and lithology of the medium. So the study of the prestack image and the elastic inversion of seismic wave in the complex medium come to the leading edge. The seismic response measured at the surface carries two fundamental pieces of information: the propagation effects of the medium and the reflections from the different layer boundaries in the medium. The propagation represent the low-wavenumber component of the medium, it is so-called the trend or macro layering, whereas the reflections represent the high-wavenumber component of the medium, it is called the detailed or fine layering. The result of migration velocity analysis is the resolution of the low-wavenumber component of the medium, but the prestack elastic inversion provided the resolution of the high-wavvenumber component the medium. In the dissertation, the two aspects about the migration velocity estimation and the elastic inversion have been studied.Firstly, any migration velocity analysis methods must include two basic elements: the criterion that tell us how to know whether the model parameters are correct and the updating that tell us how to update the model parameters when they are incorrect, which are effected on the properties and efficiency of the velocity estimation method. In the dissertation, a migration velocity analysis method based on the CFP technology has been presented in which the strategy of the top-down layer stripping approach are adapted to avoid the difficult of the selecting reduce .The proposed method has a advantage that the travel time errors obtained from the DTS panel are defined directly in time which is the difference with the method based on common image gather in which the residual curvature measured in depth should be converted to travel time errors.In the proposed migration velocity analysis method, the four aspects have been improved as follow:? The new parameterization of velocity model is provided in which the boundaries of layers are interpolated with the cubic spline of the control location and the velocity with a layer may change along with lateral position but the value is calculated as a segmented linear function of the velocity of the lateral control points. The proposed parameterization is suitable to updating procedure.? The analytical formulas to represent the travel time errors and the model parameters updates in the t-p domain are derived under local lateral homogeneous. The velocity estimations are iteratively computed as parametric inversion. The zero differential time shift in the DTS panel for each layer show the convergence of the velocity estimation.? The method of building initial model using the priori information is provided to improve the efficiency of velocity analysis. In the proposed method, Picking interesting events in the stacked section to define the boundaries of the layers and the results of conventional velocity analysis are used to define the velocity value of the layers? An interactive integrate software environment with the migration velocity analysis and prestack migration is built.The proposed method is firstly used to the synthetic data. The results of velocity estimation show both properties and efficiency of the velocity estimation are very good.The proposed method is also used to the field data which is the marine data set. In this example, the prestack and poststack depth migration of the data are completed using the different velocity models built with different method. The comparison between them shows that the model from the proposed method is better and improves obviously the quality of migration.In terms of the theoretical method of expressing a multi-variable function by products of single-variable functions which is suggested by Song Jian (2001), the separable expression of one-way wave operator has been studied. A optimization approximation with separable expression of the one-way wave operator is presented which easily deal with the lateral change of velocity in space and wave number domain respectively and has good approach accuracy. A new prestack depth migration algorithm based on the optimization approximation separable expression is developed and used to testing the results of velocity estimation.Secondly, according to the theory of the seismic wave reflection and transmission, the change of the amplitude via the incident angle is related to the elasticity of medium in the subsurface two-side. In the conventional inversion with poststack datum, only the information of the reflection operator at the zero incident angles can be used. If the more robust resolutions are requested, the amplitudes of all incident angles should be used.A natural separable expression of the reflection/transmission operator is represented, which is the sum of the products of two group functions. One group function vary with phase space whereas other group function is related to elastic parameters of the medium and geological structure.By employing the natural separable expression of the reflection/transmission operator, the method of seismic wave modeling with the one-way wave equation is developed to model the primary reflected waves, it is adapt to a certain extent heterogeneous media and confirms the accuracy of AVA of the reflections when the incident angle is less than 45'. The computational efficiency of the scheme is greatly high.The natural separable expression of the reflection/transmission operator is also used to construct prestack elastic inversion algorithm. Being different from the AVO analysis and inversion in which the angle gathers formed during the prstack migration are used, the proposed algorithm construct a linear equations during the prestack migration by the separable expression of the reflection/transmission operator. The unknowns of the linear equations are related to the elasticity of the medium, so the resolutions of them provided the elastic information of the medium.The proposed method of inversion is the same as AVO inversion in , the difference between them is only the method processing the amplitude via the incident angle and computational domain.