| Understanding cryptic pocket formation in protein targets by enhanced sampling simulations V Oleinikovas, G Saladino, BP Cossins, FL Gervasio Journal of the American Chemical Society 138 (43), 14257-14263, 2016 | 224 | 2016 |
| Raman study of mechanically induced oxygenation state transition of red blood cells using optical tweezers S Rao, Š Bálint, B Cossins, V Guallar, D Petrov Biophysical journal 96 (1), 209-216, 2009 | 132 | 2009 |
| Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer J O’Connell, J Porter, B Kroeplien, T Norman, S Rapecki, R Davis, ... Nature communications 10 (1), 5795, 2019 | 130 | 2019 |
| Allosteric mechanism of action of the therapeutic anti-IgE antibody omalizumab AM Davies, EG Allan, AH Keeble, J Delgado, BP Cossins, AN Mitropoulou, ... Journal of Biological Chemistry 292 (24), 9975-9987, 2017 | 93 | 2017 |
| Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility KW Borrelli, B Cossins, V Guallar Journal of computational chemistry 31 (6), 1224-1235, 2010 | 81 | 2010 |
| Human immunoglobulin E flexes between acutely bent and extended conformations N Drinkwater, BP Cossins, AH Keeble, M Wright, K Cain, H Hailu, ... Nature structural & molecular biology 21 (4), 397-404, 2014 | 74 | 2014 |
| Force fields and scoring functions for carbohydrate simulation X Xiong, Z Chen, BP Cossins, Z Xu, Q Shao, K Ding, W Zhu, J Shi Carbohydrate research 401, 73-81, 2015 | 69 | 2015 |
| Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics J Wang, Q Shao, Z Xu, Y Liu, Z Yang, BP Cossins, H Jiang, K Chen, J Shi, ... The Journal of Physical Chemistry B 118 (1), 134-143, 2014 | 68 | 2014 |
| A new view of the bacterial cytosol environment BP Cossins, MP Jacobson, V Guallar PLoS Computational Biology 7 (6), e1002066, 2011 | 56 | 2011 |
| Quantifying secondary structure changes in calmodulin using 2D-IR spectroscopy L Minnes, DJ Shaw, BP Cossins, PM Donaldson, GM Greetham, M Towrie, ... Analytical chemistry 89 (20), 10898-10906, 2017 | 50 | 2017 |
| Exploration of protein conformational change with PELE and meta-dynamics BP Cossins, A Hosseini, V Guallar Journal of Chemical Theory and Computation 8 (3), 959-965, 2012 | 48 | 2012 |
| Combining machine learning and enhanced sampling techniques for efficient and accurate calculation of absolute binding free energies R Evans, L Hovan, GA Tribello, BP Cossins, C Estarellas, FL Gervasio Journal of chemical theory and computation 16 (7), 4641-4654, 2020 | 45 | 2020 |
| Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR D Stöppler, A Macpherson, S Smith-Penzel, N Basse, F Lecomte, ... PLoS biology 16 (5), e2006192, 2018 | 39 | 2018 |
| Open binding pose metadynamics: An effective approach for the ranking of protein–ligand binding poses D Lukauskis, ML Samways, S Aureli, BP Cossins, RD Taylor, FL Gervasio Journal of Chemical Information and Modeling 62 (23), 6209-6216, 2022 | 36 | 2022 |
| Membrane interactions of α-Synuclein revealed by multiscale molecular dynamics simulations, Markov state models, and NMR SBTA Amos, TC Schwarz, J Shi, BP Cossins, TS Baker, RJ Taylor, ... The Journal of Physical Chemistry B 125 (11), 2929-2941, 2021 | 36 | 2021 |
| Thermodynamics calculation of protein–ligand interactions by QM/MM polarizable charge parameters J Wang, Q Shao, BP Cossins, J Shi, K Chen, W Zhu Journal of Biomolecular Structure and Dynamics 34 (1), 163-176, 2016 | 35 | 2016 |
| Assessment of nonequilibrium free energy methods BP Cossins, S Foucher, CM Edge, JW Essex The Journal of Physical Chemistry B 113 (16), 5508-5519, 2009 | 34 | 2009 |
| Benchmarking active learning protocols for ligand-binding affinity prediction R Gorantla, A Kubincova, B Suutari, BP Cossins, ASJS Mey Journal of Chemical Information and Modeling 64 (6), 1955-1965, 2024 | 31 | 2024 |
| Correlated inter-domain motions in adenylate kinase S Esteban-Martin, RB Fenwick, J Ådén, B Cossins, CW Bertoncini, ... PLoS computational biology 10 (7), e1003721, 2014 | 30 | 2014 |
| Small molecule targeting of protein–protein interactions through allosteric modulation of dynamics BP Cossins, ADG Lawson Molecules 20 (9), 16435-16445, 2015 | 28 | 2015 |
