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Polyelectrolyte Adsorption on a Charged Surface. Free Energy Calculation from Monte Carlo Simulations Using Jarzynski Equality

✍ Scribed by Narambuena, Claudio F.; Beltramo, Dante M.; Leiva, Ezequiel P. M.

Book ID
120040778
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
516 KB
Volume
41
Category
Article
ISSN
0024-9297

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## Abstract This study describes the framework of the quantum mechanical (QM)/Monte Carlo (MC)/free‐energy perturbation (FEP) method, a FEP method based on MC simulations using quantum chemical calculations. Because a series of structures generated by interpolating internal coordinates between tran