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Article

Molecular dynamics simulation study on stabilities and reactivities of NADH cytochrome B5 reductase.

The journal of physical chemistry. B - 8 May 2008

Asada Toshio, Nagase Shigeru, Nishimoto Kichisuke, Koseki Shiro

Abstract excerpt

Binding free energies between coenzyme (FAD and NADH) and the apoenzyme of NADH-cytochrome b5 reductase (b5R) were estimated by applying the continuum Poisson-Boltzmann (PB) model to structures sampled from molecular dynamics simulations in explicit water molecules. Important residues for the enzymatic catalysis were clarified using a computational alanine scanning method. The binding free energies calculated by...

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PMID: 18412408
DOI: 10.1021/jp7101513

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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