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Free Energy Perturbation Calculations within Quantum Mechanical Methodologies

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Computational Approaches to Biochemical Reactivity

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 19))

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Abstract

Newly developed techniques for use in quantum free energy perturbation calculations are presented. These techniques represent the first means of performing arbitrary perturbations in quantum mechanical systems. The methods that have been developed include single and dual-toplogy approaches as well as strategies that imploy molecular mechanical intermediates. The theoretical and practical considerations for carrying out the associated molecular dynamics simulations are also discussed. Simulations are presented for systems that are purely quantum mechanical, and for systems that involve a combination of quantum mechanical and molecular mechanical atoms. Preliminary results demonstrate these procedures to constitute a powerful tool in free energy calculations, with the potential to significantly increase the accuracy of simulations on both large-scale and small-scale systems.

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Authors and Affiliations

  1. Department of Chemistry, The Pennsylvania State University, 152 Davey Laboratory, University Park, PA, 16802

    Robert V. Stanton, Steven L. Dixon & Kenneth M. Merz Jr.

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  1. Robert V. Stanton
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  2. Steven L. Dixon
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  3. Kenneth M. Merz Jr.
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Editors and Affiliations

  1. Department of Theoretical Chemistry, Eötvös Loránd University, Budapest, Hungary

    Gábor Náray-Szabó

  2. Department of Chemistry, University of Southern California, Los Angeles, California, USA

    Arieh Warshel

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© 2002 Kluwer Academic Publishers

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Stanton, R.V., Dixon, S.L., Merz, K.M. (2002). Free Energy Perturbation Calculations within Quantum Mechanical Methodologies. In: Náray-Szabó, G., Warshel, A. (eds) Computational Approaches to Biochemical Reactivity. Understanding Chemical Reactivity, vol 19. Springer, Dordrecht. https://doi.org/10.1007/0-306-46934-0_2

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  • DOI: https://doi.org/10.1007/0-306-46934-0_2

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-4512-1

  • Online ISBN: 978-0-306-46934-3

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