Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors
Article first published online: 18 APR 2011
Copyright © 2011 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 32, Issue 10, pages 2097–2103, 30 July 2011
How to Cite
Rathore, R.S., Aparoy, P., Reddanna, P., Kondapi, A. K. and Rami Reddy, M. (2011), Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors. J. Comput. Chem., 32: 2097–2103. doi: 10.1002/jcc.21791
- Issue published online: 19 MAY 2011
- Article first published online: 18 APR 2011
- Manuscript Accepted: 23 FEB 2011
- Manuscript Revised: 7 FEB 2011
- Manuscript Received: 18 DEC 2010
- Department of Biotechnology, New Delhi
- CMSD, University of Hyderabad
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