コンピュータ分子設計の現状

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  • Present stage of computer-assisted molecular design.
  • コンピュータ ブンシ セッケイ ノ ゲンジョウ

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Computer assisted (aided) molecular modeling is becoming a powerful tool for chemists. This trends owes much to increasing computer powers, developments of three-dimensional computer graphics hardwares and developments of computational theory and many good softwares. Among various computational methods, molecular mechanics calculation is popularly used to predict stable structure and/or stable conformation of molecules and to estimate energetics of molecules. Structures of many biologically important small and macro-molecules have been elucidated by X-ray crystallography. Docking simulation study is useful for designing new drugs when the structure of the target protein is known. Along with its merits, current limitations and future of computer assisted molecular modeling are also discussed.

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