| Structural and dynamic basis of indirect apoptosis inhibition by Bcl-xL: A case study with Bid | Proceedings of the National Academy of Sciences of the United States of America |  | | 2026 | 12 | 33 |
|
| Computational advances in discovering cryptic pockets for drug discovery | Current opinion in structural biology | | | 2025 | 56 | 4,315 |
|
| All you need is water: Converging ligand binding simulations with hydration collective variables | The Journal of chemical physics | | | 2025 | 9 | 17 |
|
| DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables | The Journal of chemical physics | | | 2024 | 9 | 10 |
|
| Deep learning path-like collective variable for enhanced sampling molecular dynamics | The Journal of chemical physics | | | 2024 | 8 | 17 |
|
| Architecture of the MKK6-p38α complex defines the basis of MAPK specificity and activation | Science | | | 2023 | 125 | 638 |
|
| Structure of the connexin-43 gap junction channel in a putative closed state | eLife | | | 2023 | 141 | 178 |
|
| General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor | Journal of chemical information and modeling |  | | 2023 | 114 | 0 |
|
| The action of physiological and synthetic steroids on the calcium channel CatSper in human sperm | Frontiers in cell and developmental biology | | | 2023 | 137 | 137 |
|
| Subcellular location defines GPCR signal transduction | Science advances | | | 2023 | 358 | 337 |
|
| Mechanistic Insights into the Ligand-Induced Unfolding of an RNA G-Quadruplex | Journal of the American Chemical Society | | | 2022 | 212 | 2 |
|
| Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses | Journal of chemical information and modeling | | | 2022 | 147 | 185 |
|
| Design, Synthesis, and Anticancer Activity of a Selenium‐Containing Galectin‐3 and Galectin‐9N Inhibitor | International Journal of Molecular Sciences | | | 2022 | 238 | 196 |
|
| Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography | eLife | | | 2022 | 103 | 79 |
|
| Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation | ACS macro letters | | | 2021 | 111 | 209 |
|
| Liquid-Phase Electron Microscopy in Structural Protein Studies | Microscopy and microanalysis | | | 2021 | 67 | 0 |
|
| Structural basis of the effect of activating mutations on the EGF receptor | eLife | | | 2021 | 124 | 230 |
|
| Imaging Protein Dynamics in Liquid Water | Microscopy and microanalysis | | | 2021 | 106 | 0 |
|
| A different perspective for nonphotochemical quenching in plant antenna complexes | Nature communications | | | 2021 | 93 | 53 |
|
| Aromatic side-chain flips orchestrate the conformational sampling of functional loops in human histone deacetylase 8 | Chemical science | | | 2021 | 73 | 123 |
|
| Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant | Scientific reports | | | 2021 | 270 | 157 |
|
| Beyond Structure. Imaging Protein Dynamics at Physiological Temperatures | Biophysical journal | | | 2021 | 52 | 0 |
|
| Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies | Journal of Chemical Theory and Computation | | | 2020 | 304 | 147 |
|
| Unravelling the effect of the E545K mutation on PI3Kα kinase | Chemical Science | | | 2020 | 237 | 219 |
|
| A combined activation mechanism for the glucagon receptor | Proceedings of the National Academy of Sciences | | | 2020 | 270 | 95 |
|
| Investigating Cryptic Binding Sites by Molecular Dynamics Simulations | Accounts of Chemical Research | | | 2020 | 256 | 2 |
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