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Chao Tsang Lu, Chuanjie Wu, Delaram Ghoreishi, Wei Chen, Lingle Wang, Wolfgang Damm, Gregory A. Ross, Markus K. Dahlgren, Ellery Russell, Christopher D. Von Bargen and 3 more
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-like chemical space that includes molecular ions and sulfur-containing moieties. A novel parametrization strategy for charged species, which can be extended to other systems, is introduced. OPLS4 leads to improved accuracy on benchmarks that assess small-molecule solvation and protein-ligand binding.
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Lu, C. T., Wu, C., Ghoreishi, D., Chen, W., Wang, L., Damm, W., Ross, G. A., Dahlgren, M. K., Russell, E., Bargen, C. D. V., Abel, R., Friesner, R. A., & Harder, E. D. (2021). OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space. Journal of Chemical Theory and Computation, 17(7), 4291–4300. https://doi.org/10.1021/acs.jctc.1c00302
Lu, Chao Tsang, et al. "OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space." Journal of Chemical Theory and Computation, vol. 17, no. 7, 2021, pp. 4291–4300, https://doi.org/10.1021/acs.jctc.1c00302.
Lu, Chao Tsang, Chuanjie Wu, Delaram Ghoreishi, Wei Chen, Lingle Wang, Wolfgang Damm, Gregory A. Ross, et al. "OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space." Journal of Chemical Theory and Computation 17, no. 7 (2021): 4291–4300. https://doi.org/10.1021/acs.jctc.1c00302.
Lu C. T., Wu C., Ghoreishi D. [и др.] OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space // Journal of Chemical Theory and Computation. — 2021. — Vol. 17, № 7. — P. 4291–4300. — URL: https://doi.org/10.1021/acs.jctc.1c00302
@article{lu2021opls,
title = {{OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space}},
author = {Chao Tsang Lu and Chuanjie Wu and Delaram Ghoreishi and Wei Chen and Lingle Wang and Wolfgang Damm and Gregory A. Ross and Markus K. Dahlgren and Ellery Russell and Christopher D. Von Bargen and Robert Abel and Richard A. Friesner and Edward D. Harder},
journal = {Journal of Chemical Theory and Computation},
year = {2021},
volume = {17},
number = {7},
pages = {4291--4300},
doi = {10.1021/acs.jctc.1c00302},
url = {https://doi.org/10.1021/acs.jctc.1c00302}
}TY - JOUR AU - Lu, Chao Tsang AU - Wu, Chuanjie AU - Ghoreishi, Delaram AU - Chen, Wei AU - Wang, Lingle AU - Damm, Wolfgang AU - Ross, Gregory A. AU - Dahlgren, Markus K. AU - Russell, Ellery AU - Bargen, Christopher D. Von AU - Abel, Robert AU - Friesner, Richard A. AU - Harder, Edward D. TI - OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space JO - Journal of Chemical Theory and Computation VL - 17 IS - 7 SP - 4291 EP - 4300 PY - 2021 DA - 2021/06/07 DO - 10.1021/acs.jctc.1c00302 UR - https://doi.org/10.1021/acs.jctc.1c00302 ER -
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