Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics. Badaoui, M., Buigues, P. J., Berta, D., Mandana, G. M., Gu, H., Földes, T., Dickson, C. J., Hornak, V., Kato, M., Molteni, C., Parsons, S., & Rosta, E. Journal of Chemical Theory and Computation, 18(4):2543–2555, American Chemical Society (ACS), February, 2022.
Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics [link]Paper  doi  bibtex   
@article{g885mb,
 author = {Badaoui, Magd and Buigues, Pedro J. and Berta, Dénes and Mandana, Gaurav M. and Gu, Hankang and Földes, Tamás and Dickson, Callum J. and Hornak, Viktor and Kato, Mitsunori and Molteni, Carla and Parsons, Simon and Rosta, Edina},
 doi = {10.1021/acs.jctc.1c00924},
 issn = {1549-9626},
 journal = {Journal of Chemical Theory and Computation},
 link = {https://doi.org/10.1021/acs.jctc.1c00924},
 month = {February},
 number = {4},
 pages = {2543–2555},
 publisher = {American Chemical Society (ACS)},
 title = {Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics},
 url = {http://dx.doi.org/10.1021/acs.jctc.1c00924},
 volume = {18},
 year = {2022}
}

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