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Glossary of MD by HPC

(7th-February-2020)


Some of word is domain specific. I explain some particular word as following.

1. Molecular Dynamics (MD)

A method of tracking the movement of molecules by calculating the force acting between atoms and repeatedly solving equations of motion. The 2013 Nobel Prize in Chemistry has been awarded for the development of molecular dynamics fundamentals. MD stands for Molecular Dynamics.

• 2.MDGRAPE-4A

A molecular dynamics (MD) version of GRAPE (GRAvity PipE, gravity pipeline), a computer dedicated to the calculation of gravity (GRAvity) many-body problems in the field of astronomy, which has been under development since 1990. MDGRAPE-4A is the fifth film. MDGRAPE-3 has won the Gordon Bell Prize for High Performance Computing Science (2006).

• 3. In silico drug discovery

Drug discovery performed in a computer (silicon chip) in search of drug discovery candidate substances mainly using cell biological and biochemical techniques is called in silico drug discovery.

• 4. General-purpose supercomputer

A computer that can perform high-speed calculations for various purposes. The supercomputer "K" and its successor "Fugaku" are examples of general-purpose supercomputers.

• 5. Large-scale integrated circuit (LSI)

An electronic component that integrates a number of elements into one to provide a specific arithmetic function is called an integrated circuit (IC). It is called an integrated circuit (LSI). LSI stands for Large Scale Integration.

• 6. Atomic system

A system that regards matter as a set of particles (atoms) that obey the laws of dynamics. A typical protein in an aqueous solution can be considered as a 100,000 atom system consisting of thousands of atoms constituting the protein and tens of thousands of surrounding water molecules.

• 7. Molecularly targeted drugs

Drugs that act only on molecules involved in a particular disease. For example, in the treatment of cancer, by developing drugs that target molecules specifically involved in cancer cell growth, they can use conventional anticancer drugs that take advantage of the general properties of proliferating cells. It is expected to reduce side effects.

• 8. X-ray crystallography

One of the techniques of structural biology. A method of examining the three-dimensional arrangement of atoms inside a protein by preparing a protein crystal and analyzing diffraction data obtained by irradiating the crystal with X-rays. By this method, the shape (3D structure) and internal structure of the protein can be known.

• 9. System on Chip (SoC)

A circuit that integrates only the CPU that performs arithmetic processing, and the entire system, including memory and signal processing, is mounted on a single chip.

• 10.RISC-V

One of the Computer Instruction Set Architecture (ISA) developed mainly by the University of California, Berkeley. RISC-V is completely open and does not require a license fee to use RISC-V ISA.

• 11.FPGA (programmable integrated circuit)

An integrated circuit whose configuration can be set by the purchaser or designer after manufacture. FPGA stands for Field-Programmable Gate Array.

• 12.3D FFT

An algorithm that calculates the discrete Fourier transform at high speed on a computer. It is frequently used in signal processing and the like. For example, two-dimensional FFT is the basis for image data compression in the popular "JPEG" format. FFT stands for Fast Fourier Transform.

• 13. Moore's Law

Dr. Gordon Moore, one of the founders of Intel, the world's largest semiconductor maker, proposed in 1965 an empirical rule that states that the density of semiconductors will double in 18-24 months.

• 14.D. E. Shaw Institute

A private research institute founded in the United States by computer science researcher and hedge fund founder D.E. Shaw. In developing a computer dedicated to molecular simulation, we realized the world's first implementation of integrated chips.

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