QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

中国力学学会史 = A history of Chinese society of theoretical and applied mechanics

《中国力学学会史》是《中国学会史丛书》之一。是一部全面系统记述中国力学学会建立与发展历程的专著。 《中国力学学会史》全书30万字，书中不但重点对学会的初创情况、发展过程、组织建设、学术交流、分支机构等进行了专门介绍，还特别收录了记述学会重大活动情况的大事记、名人与学会发展的丰富资料和一些极有史料价值的历史照片，旨在反映学会在不同时期的活动概况及其在中国力学界中发挥的桥梁与纽带作用。 中国力学学会是中国科协的组成部分，也是我国著名的学术团体之一，仅以此书的编著出版，纪念中国科协成立50周年和中国力学学会成立50多周年。本书可供力学界和科技界有关部门及工作者、各学会相关人员、大专院校师生参阅，也可作为组织和开展国内外学术交流研究的参考资料。

Resolution and noise in ghost imaging with classical thermal light

The resolution and classical noise in ghost imaging with a classical thermal light are investigated theoretically. For ghost imaging with a Gaussian Schell model source, the dependences of the resolution and noise on the spatial coherence of the source and the aperture in the imaging system are discussed and demonstrated by using numerical simulations. The results show that an incoherent source and a large aperture will lead to a good image quality and small noise.

Classical correlated imaging from the perspective of coherent-mode representation

We use coherent-mode representation of partially coherent fields to analyze correlated imaging with classical light sources. This formalism is very useful to study the imaging quality. By decomposing the unknown object as the superposition of different coherent modes, the components corresponding to small eigenvalues cannot be well imaged. The generated images depend crucially on the distribution of the eigenvalues of the coherent-mode representation of the source and the decomposition coefficients of the objects. Three kinds of correlated imaging schemes are analyzed numerically.

De novo RNA synthesis and homology modeling of the classical swine fever virus RNA polymerase

Classical swine fever virus (CSFV) non-structural protein 5B (NS5B) encodes an RNA-dependent RNA polymerase (RdRp), a key enzyme which initiates RNA replication by a de novo mechanism without a primer and is a potential target for anti-virus therapy. We expressed the NS5B protein in Escherichia coli. The rGTP can stimulate de novo initiation of RNA synthesis and mutation of the GDD motif to Gly-Asp-Asp (GAA) abolishes the RNA synthesis. To better understand the mechanism of viral RNA synthesis in CSFV, a three-dimensional model was built by homology modeling based on the alignment with several virus RdRps. The model contains 605 residues folded in the characteristic fingers, palm and thumb domains. The fingers domain contains an N-terminal region that plays an important role in conformational change. We propose that the experimentally observed promotion of polymerase efficiency by rGTP is probably due to the conformational changes of the polymerase caused by binding the rGTP. Mutation of the GDD to GAA interferes with the interaction between the residues at the polymerase active site and metal ions, and thus renders the polymerase inactive. (c) 2005 Elsevier B.V. All rights reserved.

Classical two-site fidelity and quantum phase transitions in the Ising model and the extended Hubbard model

In this Letter, the classical two-site-ground-state fidelity (CTGF) is exploited to identify quantum phase transitions (QPTs) for the transverse field Ising model (TFIM) and the one-dimensional extended Hubbard model (EHM). Our results show that the CTGF exhibits an abrupt change around the regions of criticality and can be used to identify QPTs in spin and fermionic systems. The method is especially convenient when it is connected with the density-matrix renormalization group (DMRG) algorithm. (C) 2008 Elsevier B.V. All rights reserved.

Detecting quantum entanglement by means of local operations and classical communication

Based on the positive maps separability criterion, we present a method for the detection of quantum entanglement of a shared bipartite quantum state, within the "distant labs" paradigm, using only local operations and classical communication.

Noiseless method for checking the Peres separability criterion by local operations and classical communication

We present a method for checking the Peres separability criterion in an arbitrary bipartite quantum state rho(AB) within local operations and classical communication scenario. The method does not require noise operation which is needed in making the partial transposition map physically implementable. The main task for the two observers, Alice and Bob, is to measure some specific functions of the partial transposed matrix. With these functions, they can determine the eigenvalues of rho(T)(AB)(B), among which the minimum serves as an entanglement witness.

Method for measuring two-qubit entanglement of formation by local operations and classical communication

We present a parametrically efficient method for measuring the entanglement of formation E-f in an arbitrarily given unknown two-qubit state rho(AB) by local operations and classical communication. The two observers, Alice and Bob, first perform some local operations on their composite systems separately, by which the desired global quantum states can be prepared. Then they estimate seven functions via two modified local quantum networks supplemented a classical communication. After obtaining these functions, Alice and Bob can determine the concurrence C and the entanglement of formation E-f.

Detecting a set of entanglement measures in an unknown tripartite quantum state by local operations and classical communication

We propose a more general method for detecting a set of entanglement measures, i.e., negativities, in an arbitrary tripartite quantum state by local operations and classical communication. To accomplish the detection task using this method, three observers do not need to perform partial transposition maps by the structural physical approximation; instead, they only need to collectively measure some functions via three local networks supplemented by a classical communication. With these functions, they are able to determine the set of negativities related to the tripartite quantum state.

Method for detecting concurrence without the structural physical approximation by local operations and classical communication

We present a modified method for detecting the concurrence in an arbitrary two-qubit quantum state rho(AB) with local operations and classical communication. In this method, it is not necessary for the two observers to prepare the quantum state rho(AB) by the structural physical approximation. Their main task is to measure four specific functions via two local quantum networks. With these functions they can determine the concurrence and then the entanglement of formation.