抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

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Quantum mechanical continuum solvation models.

With digital equipment becoming increasingly networked, either on wired or wireless networks, for personal and professional use alike, distributed software systems have become a crucial element in information and communications technologies. The study of these systems forms the core of the ARLES' work, which is specifically concerned with defining new system software architectures, based on the use of emerging networking technologies. In this context, we concentrate on the study of distributed systems which bring to life the vision of ubiquitous computing systems, also known as ambient intelligence.

반도체 공정 overview

▪ Abstract Proton-coupled electron transfer (PCET) is an important mechanism for charge transfer in a wide variety of systems including biology- and materials-oriented venues. We review several are...

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Proton-Coupled Electron Transfer

Contact angle measurement and contact angle interpretation

Molecular dynamics simulations are presented for condensed-phase electron transfer (ET) systems where the electronic polarizability of both the solvent and the solute is incorporated. The solute polarizability is allowed to change with electronic transition. The results display notable deviation from the standard free energy parabolas of traditional ET theories. A new three-parameter ET model is applied, and the theory is shown to accurately model the free energy surfaces. This paper presents conclusive evidence that the traditional theory for the free energy barrier of ET reactions requires modification.

The theory of electron transfer reactions: what may be missing?

A microscopic theory of solvent reorganization energy in polar molecular solvents is developed. The theory represents the solvent response as a combination of the density and polarization fluctuations of the solvent given in terms of the density and polarization structure factors. A fully analytical formulation of the theory is provided for a solute of arbitrary shape with an arbitrary distribution of charge. A good agreement between the analytical procedure and the results of Monte Carlo simulations of model systems is achieved. The reorganization energy splits into the contributions from density fluctuations and polarization fluctuations. The polarization part is dominated by longitudinal polarization response. The density part is inversely proportional to temperature. The dependence of the solvent reorganization energy on the solvent dipole moment and refractive index is discussed.

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Solvent reorganization energy of electron-transfer reactions in polar solvents

The temperature dependence of the solvent reorganization energy for intramolecular electron transfer (ET) in acetonitrile is measured experimentally and calculated theoretically. The Stokes shifts ...

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A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents

We develop a three-parameter model of electron transfer (ET) in condensed phases based on the Hamiltonian of a two-state solute linearly coupled to a harmonic, classical solvent mode with different force constants in the initial and final states (a classical limit of the quantum Kubo–Toyozawa model). The exact analytical solution for the ET free energy surfaces demonstrates the following features: (i) the range of ET reaction coordinates is limited by a one-sided fluctuation band, (ii) the ET free energies are infinite outside the band, and (iii) the free energy surfaces are parabolic close to their minima and linear far from the minima positions. The model provides an analytical framework to map physical phenomena conflicting with the Marcus–Hush two-parameter model of ET. Nonlinear solvation, ET in polarizable charge-transfer complexes, and configurational flexibility of donor-acceptor complexes are successfully mapped onto the model. The present theory leads to a significant modification of the energy ...

/pdf/modeling-the-free-energy-surfaces-of-electron-transfer-in-4uzhc47b9h.pdf

Modeling the free energy surfaces of electron transfer in condensed phases

The solvent-induced UV−vis spectral shifts in 4-nitroanisole and pyridinium N-phenoxide betaine-30 dyes utilized in the famous π* and ET(30) polarity scales, respectively, are analyzed by molecular theories in terms of long-range solute−solvent interactions due to induction, dispersion, and dipole−dipole forces. The solvent-induced shift is represented as a sum of the differential solute−solvent internal energy and the differential energy of binding the solvent molecules in the solute vicinity. The aim of the study is 3−fold:  (i) to clarify and quantify the relative effects of the three types of interactions, (ii) to elicit the magnitude of the effect of specific forces, and (iii) to evaluate the contribution of the differential solvent binding to the spectral shift. For (i), the dye properties directing the weighting are the size and the differences in both polarizability and dipole moment between ground and excited states. Accordingly, the distinctions π* vs ET(30) derive from the different sizes (4.5 ...

Dmitry V. Matyushov

Papers

The theory of electron transfer reactions: what may be missing?

Solvent reorganization energy of electron-transfer reactions in polar solvents

A Failure of Continuum Theory: Temperature Dependence of the Solvent Reorganization Energy of Electron Transfer in Highly Polar Solvents

Modeling the free energy surfaces of electron transfer in condensed phases

A thermodynamic analysis of the π * and ET(30) polarity scales