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

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from near linear dependence. To address this problem, we construct the first comprehensive set of property-optimized augmented basis sets for elements H–Rn except lanthanides. The new basis sets build on the Karlsruhe segmented contracted basis sets of split-valence to quadruple-zeta valence quality and add a small number of moderately diffuse basis functions. The exponents are determined variationally by maximization of atomic Hartree–Fock polarizabilities using analytical derivative methods. The performance of the resulting basis sets is assessed using a set of 313 molecular static Hartree–Fock polarizabilities. The mean...

/pdf/property-optimized-gaussian-basis-sets-for-molecular-80kgu7ex4o.pdf

Property-optimized gaussian basis sets for molecular response calculations.

http://absimage.aps.org/image/MAR08/MWS_MAR08-2007-004738.pdf

Static dipole polarizabilities of icosahedral fullerenes from C$_{60}$ to C$_{2160}$ by all-electron density-functional theory

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc2N@C2n (2n = 70, 76, 78, 80)

Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging due to large number of atoms. We have recently developed a fast, variational and fully analytic density functional theory (ADFT) based model that allows study of systems larger than those that can be studied using existing density functional models. Using polarized Gaussian basis sets (6-311G**) and ADFT, we optimize geometries of large fullerenes, fullerene-like cages and nanotubes of carbon, boron nitride, and aluminum nitride containing more than two thousand atoms. The calculation of C2160 using nearly 39000 orbital basis functions is the largest calculation on any isolated molecule reported to-date at this level of theory, and it includes full geometry optimization. The electronic structure related properties of the inorganic cages and other carbon fulerenes have been studied.

Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules

We review two common numerical schemes for Coulomb potential evaluation that diﬀer only in their radial part of the solutions in the spherical harmonic expansion (SHE). One is based on ﬁnite-diﬀerence method (FDM) while the other is based on the Green’s function (GF) solution to the radial part of the Poisson equation. We analyze the methods and observe that the FDM-based approach appears to be more eﬃcient in terms of the convergence with the number of radial points, particularly for monopole ( l = 0). However, as a known issue, it suﬀers from error accumulation as the system size increases. We identify the source of error that comes mainly from l = 1 (and sometimes l = 2) contribution of SHE induced by the charge partitioning. We then propose a hybrid scheme by combining the two methods, where the radial solution for l = 0 is obtained using the FDM method and treating the remaining terms using GF approach. The proposed hybrid method is subsequently applied to a variety of systems to examine its performance. The results show improved accuracy than earlier numerical schemes in all cases. We also show that, even with a generic set of radial grid parameters, accurate energy diﬀerences can be obtained using a numerical Coulomb solver in standard density functional studies.

A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution

Positron binding to anions is investigated within the work formalism proposed by Harbola and Sahni for the halide anions and the systems Li^- through O^- excluding Be^- and N^-. The toal ground-state energies of the anion-positron bound systems are empirically found to be an upper bound to the Hartree-Fock energies. The computed expectation values as well as positron and positronium affinities are in good agreement with their restricted Hartree-Fock counterparts. Binding of a positron to neutral species is also investigated using an iterative method.

Rajendra R. Zope

Papers

Static dipole polarizabilities of icosahedral fullerenes from C$_{60}$ to C$_{2160}$ by all-electron density-functional theory

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc2N@C2n (2n = 70, 76, 78, 80)

Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules

A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution

Positron and positronium affinities in the work-formalism Hartree-Fock approximation