The DOI matches its Crossref record; 70 of the 70 references it cites were found in a registry or an index.
Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
Open accessAbstract
The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of molecules in the condensed phase. Here we present RESP2, a next generation of this approach, where the polarity of the charges is tuned by a parameter, δ, which scales the contributions from gas- and aqueous-phase calculations. When the complete non-bonded force field model, including Lennard-Jones parameters, is optimized to liquid properties, improved accuracy is achieved, even with this reduced set of five Lennard-Jones types. We argue that RESP2 with δ ≈ 0.6 (60% aqueous, 40% gas-phase charges) is an accurate and robust method of generating partial charges, and that a small set of Lennard-Jones types is a good starting point for a systematic re-optimization of this important non-bonded term.
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ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
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Cited by
Predicting the structures of cyclic peptides containing unnatural amino acids by HighFold2
Zhu, C., Cao, S., Shang, T., Guo, J., Su, A., Li, C., & Duan, H. (2025) · Briefings in Bioinformatics · doi:10.1093/bib/bbaf202 · Cited by 13
Metadata
- Authors
- Schauperl, M., Nerenberg, P. S., Jang, H., Wang, L.-P., Bayly, C. I., Mobley, D. L., & Gilson, M. K.
- Venue
- Communications Chemistry
- Published
- 2020-04-03
- Volume
- 3
- Issue
- 1
- ISSN
- 2399-3669 (ISSN-L)
- OpenAlex
- W3014614371
- Cited by
- 323
- References
- 70
- FWCI
- 9.32
- Type
- journal article
- Language
- en
- Open access
- gold
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- Schauperl, M., Nerenberg, P. S., Jang, H., Wang, L.-P., Bayly, C. I., Mobley, D. L., & Gilson, M. K. (2020). Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2). Communications Chemistry. https://doi.org/10.1038/s42004-020-0291-4
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