| Accelerating the calculation of protein–ligand binding free energy and residence times using dynamically optimized collective variables ZF Brotzakis, V Limongelli, M Parrinello Journal of chemical theory and computation 15 (1), 743-750, 2018 | 54 | 2018 |
| Dynamics of hydration water around native and misfolded α-lactalbumin ZF Brotzakis, CCM Groot, WH Brandeburgo, HJ Bakker, PG Bolhuis The Journal of Physical Chemistry B 120 (21), 4756-4766, 2016 | 48 | 2016 |
| Folding a small protein using harmonic linear discriminant analysis D Mendels, G Piccini, ZF Brotzakis, YI Yang, M Parrinello The Journal of chemical physics 149 (19), 2018 | 37 | 2018 |
| A Structural Ensemble of a Tau-Microtubule Complex Reveals Regulatory Tau Phosphorylation and Acetylation Mechanisms ZF Brotzakis, PR Lindstedt, RJ Taylor, DJ Rinauro, NCT Gallagher, ... ACS Central Science 7 (12), 1986–1995, 2021 | 35 | 2021 |
| A method of incorporating rate constants as kinetic constraints in molecular dynamics simulations ZF Brotzakis, M Vendruscolo, PG Bolhuis Proceedings of the National Academy of Sciences 118 (2), e2012423118, 2021 | 35 | 2021 |
| A one-way shooting algorithm for transition path sampling of asymmetric barriers ZF Brotzakis, PG Bolhuis J. Chem. Phys. 145, 164112, 2016 | 32 | 2016 |
| Water structure and dynamics in the hydration layer of a type III anti-freeze protein ZF Brotzakis, IK Voets, HJ Bakker, PG Bolhuis Physical Chemistry Chemical Physics 20 (10), 6996-7006, 2018 | 29 | 2018 |
| Determination of intermediate state structures in the opening pathway of SARS-CoV-2 spike using cryo-electron microscopy ZF Brotzakis, T Löhr, M Vendruscolo Chemical Science 12 (26), 9168-9175, 2021 | 24 | 2021 |
| Structure-based discovery of small-molecule inhibitors of the autocatalytic proliferation of α-Synuclein aggregates S Chia, Z Faidon Brotzakis, RI Horne, A Possenti, B Mannini, R Cataldi, ... Molecular Pharmaceutics 20 (1), 183-193, 2022 | 22 | 2022 |
| Approximating free energy and committor landscapes in standard transition path sampling using virtual interface exchange ZF Brotzakis, PG Bolhuis The Journal of chemical physics 151 (17), 2019 | 20 | 2019 |
| Bayesian Calibration of Force-fields from Experimental Data: TIP4P Water R Dutta, ZF Brotzakis, A Mira The Journal of Chemical Physics 149, 154110, 2018 | 20 | 2018 |
| Enhanced sampling of protein conformational transitions via dynamically optimized collective variables ZF Brotzakis, M Parrinello Journal of chemical theory and computation 15 (2), 1393-1398, 2018 | 19 | 2018 |
| Amyloidogenic proteins in the SARS-CoV and SARS-CoV-2 proteomes T Bhardwaj, K Gadhave, SK Kapuganti, P Kumar, ZF Brotzakis, ... Nature Communications 14 (1), 945, 2023 | 16 | 2023 |
| Stability and growth mechanism of self-assembling putative anti-freeze cyclic peptides F Brotzakis, Zacharias, M Gehre, K Voets, Ilja, G Bolhuis, Peter Phys. Chem. Chem. Phys, 1-12, 2017 | 16* | 2017 |
| Unbiased atomistic insight into the mechanisms and solvent role for globular protein dimer dissociation ZF Brotzakis, PG Bolhuis The Journal of Physical Chemistry B 123 (9), 1883-1895, 2019 | 15 | 2019 |
| AlphaFold prediction of structural ensembles of disordered proteins ZF Brotzakis, S Zhang, M Vendruscolo bioRxiv, 2023.01. 19.524720, 2023 | 13 | 2023 |
| Correlation between the binding affinity and the conformational entropy of nanobody SARS-CoV-2 spike protein complexes H Mikolajek, M Weckener, ZF Brotzakis, J Huo, EV Dalietou, A Le Bas, ... Proceedings of the National Academy of Sciences 119 (31), e2205412119, 2022 | 13 | 2022 |
| A maximum caliber approach for continuum path ensembles PG Bolhuis, ZF Brotzakis, M Vendruscolo The European Physical Journal B 94, 1-21, 2021 | 13 | 2021 |
| Exploration and exploitation approaches based on generative machine learning to identify potent small molecule inhibitors of α-synuclein secondary nucleation RI Horne, MH Murtada, D Huo, ZF Brotzakis, RC Gregory, A Possenti, ... Journal of Chemical Theory and Computation 19 (14), 4701-4710, 2023 | 12 | 2023 |
| Optimizing molecular potential models by imposing kinetic constraints with path reweighting PG Bolhuis, ZF Brotzakis, BG Keller The Journal of Chemical Physics 159 (7), 2023 | 9* | 2023 |
Michele VendruscoloProfessor of Biophysics, University of CambridgeVerified email at cam.ac.uk
