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Free Energy Calculation Methods Used in Computer Simulations

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Molecular Dynamics Simulations in Statistical Physics: Theory and Applications

Part of the book series: Scientific Computation ((SCIENTCOMP))

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Abstract

In this chapter, we will present the most advanced methods used in the calculation of free energy from the computer simulations. First, in this chapter, we will discuss the methods employed in molecular dynamics simulations using explicit solvent models, such as the thermodynamic free energy perturbation method, thermodynamic integration method, and slow growth method. Then, the implicit solvation models will be discussed using either Poisson-Boltzmann or Generalized Born approximation for treating the electrostatic interactions.

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Authors and Affiliations

  1. Computer Engineering, International Balkan University, Skopje, North Macedonia

    Hiqmet Kamberaj

  2. Advanced Computing Research Center, University of New York Tirana, Tirana, Albania

    Hiqmet Kamberaj

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Kamberaj, H. (2020). Free Energy Calculation Methods Used in Computer Simulations. In: Molecular Dynamics Simulations in Statistical Physics: Theory and Applications. Scientific Computation. Springer, Cham. https://doi.org/10.1007/978-3-030-35702-3_5

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