Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry.

W F van Gunsteren; H J Berendsen

doi:10.1007/bf01676960

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Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry.

W F van Gunsteren·H J Berendsen

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Abstract

A new and promising development in the field of computer simulation of molecular systems is the so-called thermodynamic cycle integration technique, which combines well-known results from statistical thermodynamics with powerful computer simulation methods. The basic formulas, the development and the applications in the areas of drug design, protein engineering and conformational analysis of this elegant technique are discussed.

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W F van Gunsteren, H J Berendsen. 1987. Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry.. https://doi.org/10.1007/bf01676960

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