メチル-β-D-グルコースのラマン光学活性スペクトルの計算は,水分効果の完全な分子ダイナミクスシミュレーションを組み込む

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Updated: Jun 3, 2026

Surface Enhanced Raman Spectroscopy Detection of Biomolecules Using EBL Fabricated Nanostructured Substrates
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Surface Enhanced Raman Spectroscopy Detection of Biomolecules Using EBL Fabricated Nanostructured Substrates

Published on: March 20, 2015

James R Cheeseman1, Majeed S Shaik, Paul L A Popelier

  • 1Gaussian, Inc., 340 Quinnipiac Street Building no. 40, Wallingford, Connecticut, USA.

Journal of the American Chemical Society
|March 16, 2011
PubMed
まとめ

この研究は,密度関数理論と分子動態シミュレーションを組み合わせて,メチル-β-D-グルコースのラマン光学活性 (ROA) スペクトルを正確に予測し,炭水化物の振動分析における水分化の重要な役割を明らかにしました.

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