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Hydration free energy calculations by the acceptance ratio method

✍ Scribed by Minoru Saito; Haruki Nakamura

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
514 KB
Volume
11
Category
Article
ISSN
0192-8651

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✦ Synopsis

The hydration energy difference between the alanine and glycine zwitter ions was calculated by both the free energy perturbation method and the acceptance ratio method. The calculations were carried out by using different increments of the mutation parameter A , A h = -0.05, -0.10, and -0.20. The free energy difference calculated by the acceptance ratio method was found to be approximately the same as an average of the two free energy differences in the forward and the backward directions calculated by the perturbation method. The results by the perturbation method were significantly affected by large Ah as compared with that by the acceptance ratio method. The statistical error caused by decreasing the simulation time for sampling equilibrium configurations is discussed.

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