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Theoretical calculation of relative binding affinity in host-guest systems.
Open accessAbstract
The relative free energy of binding the anions Cl- and Br- to the macrotricyclic receptor SC24 in water has been computed by a computer simulation technique. This result and an incidental result for the relative free energy of hydration of the anions are in excellent agreement with experimental data. The simulation approach to ligand-receptor interactions that is described here has significant potential as a predictive tool in chemistry, biochemistry, and pharmacology.
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Citations
Cited by
Ion-water interaction potentials derived from free energy perturbation simulations
Ȧqvist, J. (1990) · The Journal of Physical Chemistry · doi:10.1021/j100384a009 · Cited by 1,650
How Ions Affect the Structure of Water
Hribar, B., Southall, N. T., Vlachy, V., & Dill, K. A. (2002) · Journal of the American Chemical Society · doi:10.1021/ja026014h · Cited by 860
Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA
Rastelli, G., Rio, A. D., Degliesposti, G., & Sgobba, M. (2010) · Journal of Computational Chemistry · doi:10.1002/jcc.21372 · Cited by 828
Supramolekulare Chemie – Moleküle, Übermoleküle und molekulare Funktionseinheiten (Nobel-Vortrag)
Lehn, J.-M. (1988) · Angewandte Chemie · doi:10.1002/ange.19881000110 · Cited by 720
Computations of Standard Binding Free Energies with Molecular Dynamics Simulations
Deng, Y., & Roux, B. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp807701h · Cited by 591
Metadata
- Authors
- Lybrand, T. P., McCammon, J. A., & Wipff, G.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 1986-02
- Volume
- 83
- Issue
- 4
- Pages
- 833-835
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W1968484323
- Cited by
- 194
- References
- 0
- FWCI
- 25.20
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Theoretical calculation of relative binding affinity in host-guest systems. https://app.cochat.ai/papers/10.1073/pnas.83.4.833
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- Lybrand, T. P., McCammon, J. A., & Wipff, G. (1986). Theoretical calculation of relative binding affinity in host-guest systems. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.83.4.833
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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