Numerical Techniques to Optimize Free Energy Estimation Using Thermodynamic Integration
نویسندگان
چکیده
منابع مشابه
Studies on free energy calculations. I. Thermodynamic integration using a polynomial path
The difference in the free energy of hydration between the C, and aR conformations of alanine dipeptide at infinite dilution is computed using Monte Carlo method in a canonical ensemble with the united-atom AMBER force field. The recently introduced polynomial path with different exponents for the calculation of liquid state free energies using thermodynamic integration (TI) is tested. This is ...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2009
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2008.12.2068