Free Energy Calculation Methods Used in Computer Simulations

Part of the Scientific Computation book series (SCIENTCOMP)


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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© Springer Nature Switzerland AG 2020

Authors and Affiliations

  1. 1.Computer EngineeringInternational Balkan UniversitySkopjeNorth Macedonia
  2. 2.Advanced Computing Research CenterUniversity of New York TiranaTiranaAlbania

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