The DOI matches its Crossref record; 49 of the 49 references it cites were found in a registry or an index.
A smooth permittivity function for Poisson–Boltzmann solvation methods
Open accessAbstract
This work introduces a continuous smooth permittivity function into Poisson–Boltzmann techniques for continuum approaches to modeling the solvation of small molecules and proteins. The permittivity function is derived using a Gaussian method to describe volume exclusion. The new method allows a rigorous determination of solvent forces within a grid‐based technology. The generality of approach is demonstrated by considering a range of applications for small molecules and macromolecules. We also present a very complete statistical analysis of grid errors, and show that the accuracy of our Gaussian‐based method is improved over standard techniques. The method has been implemented in a new code called ZAP, which is freely available to academic institutions.1 © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 608–640, 2001
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Cites
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Cited by
Huang, S.-Y., Grinter, S. Z., & Zou, X. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp00151a · Cited by 508
Validation and Use of the MM-PBSA Approach for Drug Discovery
Kuhn, B., Gerber, P., Schulz-Gasch, T., & Stahl, M. (2005) · Journal of Medicinal Chemistry · doi:10.1021/jm049081q · Cited by 462
Novel generalized Born methods
Lee, M. S., Salsbury, F. R., & Brooks, C. L. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1480013 · Cited by 441
Binding MOAD (Mother Of All Databases)
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Rapid Context-Dependent Ligand Desolvation in Molecular Docking
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Metadata
- Authors
- Grant, J. A., Pickup, B. T., & Nicholls, A.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2001-03-20
- Volume
- 22
- Issue
- 6
- Pages
- 608-640
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W1967809254
- Cited by
- 340
- References
- 49
- FWCI
- 8.01
- Type
- journal article
- Language
- en
- Open access
- bronze
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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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