A novel approach to the calculation of the free energy due to molecular flexibility |
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| Authors: | Mihaly Mezei |
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| Affiliation: | (1) Department of Physiology and Biophysics, Mount Sinai School of Medicine, New York University, New York, NY 10029, USA |
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| Abstract: | The contribution of the molecular flexibility to the solvation excess free energy is expressed in terms of probabilities of reaching hard limits on intramolecular coordinates in a series of calculations successively relaxing those limits. Numerical tests on the harmonic oscillator are also presented and used to make suggestion about computational issues. |
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| Keywords: | free energy molecular flexibility Monte Carlo computer simulation thermodynamic integration |
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