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Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents
Open accessAbstract
The representation of chlorine, bromine, and iodine in aryl halides has been modified in the OPLS-AA and OPLS/CM1A force fields in order to incorporate halogen bonding. The enhanced force fields, OPLS-AAx and OPLS/CM1Ax, have been tested in calculations on gas-phase complexes of halobenzenes with Lewis bases, and for free energies of hydration, densities, and heats of vaporization of halobenzenes. Comparisons with results of MP2/aug-cc-pVDZ(-PP) calculations for the complexes are included. Implementation in the MCPRO software also allowed computation of relative free energies of binding for a series of HIV reverse transcriptase inhibitors via Monte Carlo/free-energy perturbation calculations. The results support the notion that the activity of an unusually potent chloro analog likely benefits from halogen bonding with the carbonyl group of a proline residue.
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Cited by
A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design
Beno, B. R., Yeung, K.-S., Bartberger, M. D., Pennington, L. D., & Meanwell, N. A. (2015) · Journal of Medicinal Chemistry · doi:10.1021/jm501853m · Cited by 772
Halogen bonding (X‐bonding): A biological perspective
Scholfield, M. R., Zanden, C. M. V., Carter, M., & Ho, P. S. (2013) · Protein Science · doi:10.1002/pro.2201 · Cited by 451
Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00584 · Cited by 446
Soteras Gutiérrez, I., Lin, F.-Y., Vanommeslaeghe, K., Lemkul, J. A., Armacost, K. A., Brooks, C. L., & MacKerell, A. D. (2016) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2016.06.034 · Cited by 283
Computational tools to model halogen bonds in medicinal chemistry.
Ford, M. C., & Ho, P. S. (2016) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5b00997 · Cited by 143
Metadata
- Authors
- Jorgensen, W. L., & Schyman, P.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-04-09
- Volume
- 8
- Issue
- 10
- Pages
- 3895-3901
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2063779505
- Cited by
- 262
- References
- 0
- FWCI
- 17.82
- Type
- journal article
- Language
- en
- Open access
- green
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- Jorgensen, W. L., & Schyman, P. (2012). Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct300180w
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