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

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

A critical review of the emerging field of MOF-based catalysis is presented. Discussed are examples of: (a) opportunistic catalysis with metal nodes, (b) designed catalysis with framework nodes, (c) catalysis by homogeneous catalysts incorporated as framework struts, (d) catalysis by MOF-encapsulated molecular species, (e) catalysis by metal-free organic struts or cavity modifiers, and (f) catalysis by MOF-encapsulated clusters (66 references).

Metal–organic framework materials as catalysts

비만아 부모의 돌봄 경험: q 방법론

Compositions and methods of making polymerized nucleic acids

We report the development of the first gas phase cryo-TEM sampling experiments (aerosol-cryo-TEM) allow the detection of hydrated SSA particles by electron microscopy. This unique approach shows the first observation of whole bacteria, phytoplankton, virus particles and marine vesicles within hydrated droplets. Combined with graphene oxide (GOx) supported cryo-TEM of sea surface microlayer (SSML) and bulk seawater, this study reveals the exquisite structural complexity of biogenic marine nanostructures in the ocean and marine atmophere.

https://www.cambridge.org/core/services/aop-cambridge-core/content/view/6E6E68CB04E08E94DC2CA7648C741D13/S1431927615003967a.pdf/div-class-title-cryo-transmission-electron-microscopy-of-sea-spray-aerosols-div.pdf

Cryo-Transmission Electron Microscopy of Sea Spray Aerosols

https://pubs.acs.org/doi/pdf/10.1021/acs.biomac.2c00866

Self-Assembly of Tunable Intrinsically Disordered Peptide Amphiphiles

1. Department of Chemistry, Department of Materials Science and Engineering, and Department of Biomedical Engineering, Northwestern University, Evanston, USA. 2. Department of Chemistry and Biochemistry, University of California, San Diego, San Diego, USA. 3. Laboratory of Materials and Interface Chemistry and Center of Multiscale Electron Microscopy, Department of Chemical Engineering, Eindhoven University of Technology, Eindhoven, NL.

/pdf/gas-absorption-and-pore-breathing-of-metal-organic-3q86zx6thp.pdf

Gas Absorption and Pore Breathing of Metal-Organic Frameworks Studied Using in situ Environmental Transmission Electron Microscopy (ETEM)

The present disclosure generally provides compounds useful for treating cancer. In some aspects, the disclosure provides small-molecule cytotoxins that are chemically modified to include one or more moieties that include hydrophobic portions. In some embodiments, the disclosure provides small-molecule cytotoxins that are chemically modified with fatty acid-containing moieties. In some aspects, the disclosure provides compositions, such as pharmaceutical compositions, that include such modified small-molecule cytotoxins and a protein. In some embodiments, the protein is albumin or an albumin mimetic. Further, the disclosure provides various uses of these compounds and compositions.

Nathan C. Gianneschi

Papers

Compositions and methods of making polymerized nucleic acids

Cryo-Transmission Electron Microscopy of Sea Spray Aerosols

Self-Assembly of Tunable Intrinsically Disordered Peptide Amphiphiles

Gas Absorption and Pore Breathing of Metal-Organic Frameworks Studied Using in situ Environmental Transmission Electron Microscopy (ETEM)

Modified cytotoxins and their therapeutic use