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

The antibacterial action of silver is utilized in numerous consumer products and medical devices. Metallic silver, silver salts, and also silver nanoparticles are used for this purpose. The state of research on the effect of silver on bacteria, cells, and higher organisms is summarized. It can be concluded that the therapeutic window for silver is narrower than often assumed. However, the risks for humans and the environment are probably limited.

Silver as Antibacterial Agent: Ion, Nanoparticle, and Metal

https://material.karlov.mff.cuni.cz/people/janecek/studenti/FyzMetNano/Estrin_AM61_2013_782.pdf

Extreme grain refinement by severe plastic deformation: A wealth of challenging science

A review of the biomaterials technologies for infection-resistant surfaces.

Biofilm formation is a key virulence factor for a wide range of microorganisms that cause chronic infections. The multifactorial nature of biofilm development and drug tolerance imposes great challenges for the use of conventional antimicrobials and indicates the need for multi-targeted or combinatorial therapies. In this Review, we focus on current therapeutic strategies and those under development that target vital structural and functional traits of microbial biofilms and drug tolerance mechanisms, including the extracellular matrix and dormant cells. We emphasize strategies that are supported by in vivo or ex vivo studies, highlight emerging biofilm-targeting technologies and provide a rationale for multi-targeted therapies aimed at disrupting the complex biofilm microenvironment.

/pdf/targeting-microbial-biofilms-current-and-prospective-2br9buvtyz.pdf

Targeting microbial biofilms: current and prospective therapeutic strategies.

Smart Suture with Iodine Contrasting Nanoparticle for Computed Tomography

Abstract With the development of soft gripper systems, food processing, packaging, and processing technology has seen a significant advancement. The soft gripper must be protected from surface contamination and liquid lubrication; hence, a hydrophobic and contamination-resistant surface is used. There is an urgent need for a soft gripper that meets the functions of hydrophobic performance and contamination resistance, but there has been little study. In this study, the two functions are well achieved by introducing a flexible superhydrophobic surface. A novel design of a flexible superhydrophobic surface-based gripper (SSBG) is proposed by the template method. After a series of testing, it was discovered that the friction coefficient between the SSBG surface and the glass plate, cardboard, and steel plate is larger than that of a standard surface gripper (SSG). At the same time, the contamination resistance of SSBG is particularly important. Because of the existence of the plastron layer, the surface was discovered to be able to repel bacterial colonization. Finally, when the usual gripping force of the SSBG is measured on a 250 ml beaker with contamination and liquid lubrication, it can be shown that the gripping ability is improved by at least 100% and 170% compared to the SSG, respectively. As a result, the SSBG has a high potential for utilization in industrial and therapeutic contexts. 

/pdf/a-soft-gripper-with-contamination-resistance-and-large-fxblbfan.pdf

Vi Khanh Truong

Papers

Smart Suture with Iodine Contrasting Nanoparticle for Computed Tomography

A soft gripper with contamination resistance and large friction coefficient