Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations
Author:
Publisher
Springer Science and Business Media LLC
Subject
General Medicine,Biophysics
Link
http://www.springerlink.com/index/pdf/10.1007/s00249-012-0865-x
Reference38 articles.
1. Allen MP, Tildesley DJ (1989) Computer simulation of liquids. Oxford University Press, USA
2. Berendsen HJC, Postma JPM, Van Gunsteren WF, Hermans J (1981) Interaction models for water in relation to protein hydration. Intermol Forces 11:331–338
3. Berendsen H, Postma J, Van Gunsteren W, Dinola A, Haak J (1984) Molecular-dynamics with coupling to an external bath. J Chem Phys 81:3684–3690
4. Beutler T, Mark A, Van Schaik R, Gerber P, Van Gunsteren W (1994) Avoiding singularities and numerical instabilities in free-energy calculations based on molecular simulations. Chem Phys Lett 222:529–539
5. Beveridge D, DiCapua F (1989) Free-energy via molecular simulation—applications to chemical and biomolecular systems. Ann Rev Biophys Biophys Chem 18:431–492
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