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Updated: Jan 28, 2026

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分子力学シミュレーションによって明らかになった生物分子溶解構造

Michael E Wall1, Gaetano Calabró2,3, Christopher I Bayly2

  • 1Computer, Computational, and Statistical Sciences Division , Los Alamos National Laboratory , Mail Stop B256 , Los Alamos , New Mexico 87545 , United States.

Journal of the American Chemical Society
|March 6, 2019
PubMed
まとめ

制限された分子動力学 (MD) のシミュレーションは,エンドグルカナーゼにおける水の結晶学的な位置を正確に回復します. 無制限のシミュレーションはより低い精度を示し,生物分子の溶解モデリングのためのMDの可能性を強調しています.

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Entropy and Solvation

The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
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