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Water in Cavity−Ligand Recognition
Open accessAbstract
We use explicit solvent molecular dynamics simulations to estimate free energy, enthalpy, and entropy changes along the cavity-ligand association coordinate for a set of seven model systems with varying physicochemical properties. Owing to the simplicity of the considered systems we can directly investigate the role of water thermodynamics in molecular recognition. A broad range of thermodynamic signatures is found in which water (rather than cavity or ligand) enthalpic or entropic contributions appear to drive cavity-ligand binding or rejection. The unprecedented, nanoscale picture of hydration thermodynamics can help the interpretation and design of protein-ligand binding experiments. Our study opens appealing perspectives to tackle the challenge of solvent entropy estimation in complex systems and for improving molecular simulation models.
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Cites
Orientational disorder and entropy of water in protein cavities
Denisov, V. P., Venu, K., Peters, J., Hörlein, H. D., & Halle, B. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp9712213 · Cited by 108
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Feixas, F., Lindert, S., Sinko, W., & McCammon, J. A. (2014) · Biophysical Chemistry · doi:10.1016/j.bpc.2013.10.007 · Cited by 156
Self-citationWater, water, everywhere… It’s time to stop and think.
Bodnarchuk, M. S. (2016) · Drug Discovery Today · doi:10.1016/j.drudis.2016.05.009 · Cited by 81
Yang, Y., Lightstone, F. C., & Wong, S. E. (2013) · Expert Opinion on Drug Discovery · doi:10.1517/17460441.2013.749853 · Cited by 65
Metadata
- Authors
- Baron, R., Setny, P., & McCammon, J. A.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-08-09
- Volume
- 132
- Issue
- 34
- Pages
- 12091-12097
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W1984690321
- Cited by
- 274
- References
- 1
- FWCI
- 13.26
- Type
- journal article
- Language
- en
- Open access
- hybrid
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