Research output per year
Research output per year
Search results
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2022
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., 12 Apr 2022, In: Journal of Chemical Theory and Computation. 18, 4, p. 2543-2555 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile22 Citations (Scopus)142 Downloads (Pure) -
2020
Structural basis of second-generation HIV integrase inhibitor action and viral resistance
Cook, N. J., Li, W., Berta, D., Badaoui, M., Ballandras-colas, A., Nans, A., Kotecha, A., Rosta, E., Engelman, A. N. & Cherepanov, P., 14 Feb 2020, In: Science. 367, 6479, p. 806-810 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile71 Citations (Scopus)129 Downloads (Pure) -
2018
Calculating Kinetic Rates and Membrane Permeability from Biased Simulation
Badaoui, M., Kells, A., Molteni, C., Dickson, C. J., Hornak, V. & Rosta, E., 24 Sept 2018, (E-pub ahead of print) In: JOURNAL OF PHYSICAL CHEMISTRY B.Research output: Contribution to journal › Article › peer-review
Open AccessFile25 Citations (Scopus)410 Downloads (Pure)