| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 772 | 2019 |
| Extended adaptive biasing force algorithm. An on-the-fly implementation for accurate free-energy calculations H Fu, X Shao, C Chipot, W Cai Journal of chemical theory and computation 12 (8), 3506-3513, 2016 | 143 | 2016 |
| Taming rugged free energy landscapes using an average force H Fu, X Shao, W Cai, C Chipot Accounts of chemical research 52 (11), 3254-3264, 2019 | 124 | 2019 |
| Zooming across the free-energy landscape: shaving barriers, and flooding valleys H Fu, H Zhang, H Chen, X Shao, C Chipot, W Cai The journal of physical chemistry letters 9 (16), 4738-4745, 2018 | 121 | 2018 |
| Accurate determination of protein: ligand standard binding free energies from molecular dynamics simulations H Fu, H Chen, M Blazhynska, E Goulard Coderc de Lacam, ... Nature protocols 17 (4), 1114-1141, 2022 | 84 | 2022 |
| Breaking through the Size Control Dilemma of Silver Chalcogenide Quantum Dots via Trialkylphosphine-Induced Ripening: Leading to Ag2Te Emitting from 950 to … ZY Liu, AA Liu, H Fu, QY Cheng, MY Zhang, MM Pan, LP Liu, MY Luo, ... Journal of the American Chemical Society 143 (32), 12867-12877, 2021 | 84 | 2021 |
| BFEE: A user-friendly graphical interface facilitating absolute binding free-energy calculations H Fu, JC Gumbart, H Chen, X Shao, W Cai, C Chipot Journal of chemical information and modeling 58 (3), 556-560, 2018 | 71 | 2018 |
| Finding an optimal pathway on a multidimensional free-energy landscape H Fu, H Chen, X Wang, H Chai, X Shao, W Cai, C Chipot Journal of Chemical Information and Modeling 60 (11), 5366-5374, 2020 | 64 | 2020 |
| New coarse variables for the accurate determination of standard binding free energies H Fu, W Cai, J Hénin, B Roux, C Chipot Journal of chemical theory and computation 13 (11), 5173-5178, 2017 | 64 | 2017 |
| Sonoporation at small and large length scales: effect of cavitation bubble collapse on membranes H Fu, J Comer, W Cai, C Chipot The journal of physical chemistry letters 6 (3), 413-418, 2015 | 56 | 2015 |
| BFEE2: automated, streamlined, and accurate absolute binding free-energy calculations H Fu, H Chen, W Cai, X Shao, C Chipot Journal of Chemical Information and Modeling 61 (5), 2116-2123, 2021 | 55 | 2021 |
| Reversible self-assembly of nanoprobes in live cells for dynamic intracellular pH imaging B Dong, S Du, C Wang, H Fu, Q Li, N Xiao, J Yang, X Xue, W Cai, D Liu ACS nano 13 (2), 1421-1432, 2019 | 55 | 2019 |
| From material science to avant-garde cuisine. The art of shaping liquids into spheres H Fu, Y Liu, F Adrià, X Shao, W Cai, C Chipot The Journal of Physical Chemistry B 118 (40), 11747-11756, 2014 | 48 | 2014 |
| The extended generalized adaptive biasing force algorithm for multidimensional free-energy calculations T Zhao, H Fu, T Lelièvre, X Shao, C Chipot, W Cai Journal of Chemical Theory and Computation 13 (4), 1566-1576, 2017 | 44 | 2017 |
| The lubricating role of water in the shuttling of rotaxanes H Fu, X Shao, C Chipot, W Cai Chemical Science 8 (7), 5087-5094, 2017 | 37 | 2017 |
| Accurate Description of Cation− π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost H Liu, H Fu, X Shao, W Cai, C Chipot Journal of Chemical Theory and Computation 16 (10), 6397-6407, 2020 | 28 | 2020 |
| Overcoming free-energy barriers with a seamless combination of a biasing force and a collective variable-independent boost potential H Chen, H Fu, C Chipot, X Shao, W Cai Journal of Chemical Theory and Computation 17 (7), 3886-3894, 2021 | 25 | 2021 |
| Lysine mutation of the claw-arm-like loop accelerates catalysis by cellobiohydrolases Z Zong, Q Li, Z Hong, H Fu, W Cai, C Chipot, H Jiang, D Zhang, S Chen, ... Journal of the American Chemical Society 141 (36), 14451-14459, 2019 | 24 | 2019 |
| Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion Z Zong, S Mazurkewich, CS Pereira, H Fu, W Cai, X Shao, MS Skaf, ... Nature Communications 13 (1), 1449, 2022 | 23 | 2022 |
| MLCV: Bridging machine-learning-based dimensionality reduction and free-energy calculation H Chen, H Liu, H Feng, H Fu, W Cai, X Shao, C Chipot Journal of Chemical Information and Modeling 62 (1), 1-8, 2021 | 23 | 2021 |
