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...

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Property-optimized gaussian basis sets for molecular response calculations.

Using the density functional theory, we investigate low-energy structures of B22 clusters. Our study shows that a 22-atom boron cluster prefers a three-dimensional double ring structure with a diameter of 0.58 nm for all of its charged states. This result combined with previous results of our calculations on B21, and by others on B19, B20 and B24 shows that boron clusters in the size range 19–24 show oscillation between planar and ring structures. Clusters with an odd number of atoms in this size regime tend to form planar structures, while clusters with an even number of atoms prefer three-dimensional ring structures. We have also studied several isomers of cationic and anionic B22 clusters.

https://iopscience.iop.org/article/10.1088/0953-4075/45/22/225101/pdf

Low-lying planar isomers of neutral and charged B 22 clusters

Recent works have shown that the nonmetallic $\ensuremath{\alpha}$-boron cages and fullerenes have valence electronic structures that are identical to those of the corresponding carbon cages and fullerenes to which they are structurally related. By studying the first-order response of these systems (${\text{C}}_{60}$, ${\text{B}}_{80}$, ${\text{C}}_{240}$, and ${\text{B}}_{320}$ fullerenes and ${\text{C}}_{24}$ and ${\text{B}}_{32}$ cages) to an applied static electric field, we show that this similarity in valence electron structures results in an interesting relation between their dipole polarizabilities. The dipole polarizabilities of the $\ensuremath{\alpha}$-boron cages and fullerenes obtained by density functional calculations are simply proportional to the dipole polarizabilities of the related carbon cages and fullerenes.

Dipole polarizability of isovalent carbon and boron cages and fullerenes

The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with diffuse functions are used and the exchange-correlation effects are described within the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA). The calculated polarizability (�) of C70 is 103 u 3 , in excellent agreement with the experimental value of 102 u 3 and is completely determined by the electronic part, vibrational contribution being negligible. The ratio �(C70)/�(C60) is 1.26. The comparison of polarizability calculated with only local terms (LDA) in the PBE functional to that obtained with PBE-GGA shows that LDA is sufficient to determine the static dipole polarizability of C70.

Static dipole polarizability of C 70 fullerene

The Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self-interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky, and Perdew proposes restricting the unitary transformation to localized orbitals called Fermi-L\"owdin orbitals. This formulation, called the FLOSIC method, simplifies PZ-SIC calculations and was implemented self-consistently using a Jacobi-like (FLOSIC-Jacobi) iteration scheme. In this work we implement the FLOSIC approach using the Krieger-Li-Iafrate (KLI) approximation to the optimized effective potential. We compare the results of the present FLOSIC-KLI approach with the FLOSIC-Jacobi scheme for atomic energies, atomization energies, ionization energies, barrier heights, polarizability of chains of hydrogen molecules, etc., to validate the FLOSIC-KLI approach. The FLOSIC-KLI approach, which is within the realm of Kohn-Sham theory, predicts smaller energy gaps between frontier orbitals due to the lowering of eigenvalues of the unoccupied orbitals. Results show that atomic energies, atomization energies, ionization energy as an absolute of highest occupied orbital eigenvalue, and polarizability of chains of hydrogen molecules between the two methods agree within 2%. Finally the FLOSIC-KLI approach is used to determine the vertical ionization energies of water clusters.

Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation

The impulse Compton Profiles (CPs) J(q) and the expectation values for some inert gas atoms (He-Kr) are computed and compared within the Harbola-Sahni (HS), Hartree-Fock (HF) theories and a Self-Interaction-Corrected (SIC) density functional model. The Compton profiles for excited states of helium atom are also calculated. While the calculated CPs are found to generally agree, they differ slightly from one another for small values of the Compton parameter q and are in good agreement for large q values. The expectation values within the three theories are also found to be comparable. The HS formalism is seen to mimic HF reasonably well in the momentum space, establishing the logical consistency of the former.

Rajendra R. Zope

Papers

Low-lying planar isomers of neutral and charged B 22 clusters

Dipole polarizability of isovalent carbon and boron cages and fullerenes

Static dipole polarizability of C 70 fullerene

Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation

Atomic Compton profiles within different exchange-only theories