There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

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

The response function of graphene is calculated in the presence of a constant current across the sample. For small drift velocities and finite chemical potential, analytic expressions are obtained and consequences on the plasmonic excitations are discussed. For general drift velocities and zero chemical potential, numerical results are presented and a plasmon gain region is identified that is related to interband transitions.

Drift-induced modifications to the dynamical polarization of graphene

New fluorescent benzimidazolium-based receptors selectively display the effective fluorescence quenching effect for biologically important anions, GTP and I−, in aqueous solution of physiological pH 7.4. These affinities can be attributed to the strong ionic H-bonding along with additional interactions of fluorophore moieties with the nucleic base of GTP and I−.

Selective detection of guanosine-5'-triphosphate and iodide by fluorescent benzimidazolium-based cyclophanes.

Hydrogen Evolution: High-Performance Hydrogen Evolution by Ru Single Atoms and Nitrided-Ru Nanoparticles Implanted on N-Doped Graphitic Sheet (Adv. Energy Mater. 26/2019)

The present report details the results of a high-level theoretical investigation of benzene−AlX3 and ethene−AlX3 (X = H, F, Cl) interactions. The binding energies, preferred modes of interaction of AlX3 with benzene and ethene, and vibrational frequencies for these complexes have been evaluated at the MP2 level using basis sets ranging from the 6-31+G* to the much larger (6-311++G(2df,p) + diffuse(d,p)). In the lowest energy conformers of the benzene complexes, the Al atom is directly placed over one of the benzene carbons, while in the ethene complexes, the Al atom lies above the center of the π bond. The binding energies of both the benzene and ethene complexes of AlX3 are dominated by electrostatic contributions, which is in contrast to the dominance of the electron correlation energy in the benzene−BX3 complexes. A very sharp increase in the negative charge of the benzene carbon closest to the Al atom in the lowest energy conformers of the benzene complexes from −0.2 to −0.4 au points to an important ...

Kwang S. Kim

Papers

Drift-induced modifications to the dynamical polarization of graphene

Selective detection of guanosine-5'-triphosphate and iodide by fluorescent benzimidazolium-based cyclophanes.

Hydrogen Evolution: High-Performance Hydrogen Evolution by Ru Single Atoms and Nitrided-Ru Nanoparticles Implanted on N-Doped Graphitic Sheet (Adv. Energy Mater. 26/2019)

A Theoretical Investigation of Benzene−AlX3 and Ethene−AlX3 (X = H, F, Cl) Interactions

Sodium(1+) and potassium(1+) ion transport through a solvated gramicidin A transmembrane channel: molecular dynamics studies using parallel processors