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BOUNDARY SIMULATION METHOD [1 record]

Record 1 2011-01-12

English

Subject field(s)
  • Biological Sciences
CONT

Boundary simulation method eliminates the need to simulate an entire enzyme in a "box" of water; instead one simulates the active site of the enzyme and introduces a boundary region that confines the active-site water molecules and allows an exchange of energy across the boundary between the active site and its surroundings.... The boundary simulation method is now being applied to a number of proteins, including the enzyme ribonuclease, which cleaves ribonucleic acid (RNA) by cutting between two nucleotides, the units that make up a strand of RNA.

French

Domaine(s)
  • Sciences biologiques
CONT

La simulation des bords permet d'étudier la catalyse enzymatique sans prendre en compte tous les atomes de l'enzyme et du solvant qui l'entoure. Dans cette méthode, on ne simule que le site actif de l'enzyme et l'on replace les atomes éliminés par une région frontalière où les molécules d'eau du site actif sont confinées, tout en permettant l'échange d'énergie entre le site actif et son environnement. [...] On a appliqué cette méthode de simulation à un grand nombre de protéines, notamment la ribonucléase, une enzyme qui coupe l'acide ribonucléique (ARN) entre deux nucléotides (les nucléotides constituent les sous-unités de l'ARN).

Spanish

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