| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 811 | 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 | 125 | 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 | 94 | 2022 |
| 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 | 73 | 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 | 71 | 2020 |
| Boosting free-energy perturbation calculations with GPU-accelerated NAMD H Chen, JDC Maia, BK Radak, DJ Hardy, W Cai, C Chipot, E Tajkhorshid Journal of chemical information and modeling 60 (11), 5301-5307, 2020 | 59 | 2020 |
| 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 | 58 | 2021 |
| Discovering reaction pathways, slow variables, and committor probabilities with machine learning H Chen, B Roux, C Chipot Journal of Chemical Theory and Computation 19 (14), 4414-4426, 2023 | 32 | 2023 |
| 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 | 31 | 2021 |
| Enhancing sampling with free-energy calculations H Chen, C Chipot Current Opinion in Structural Biology 77, 102497, 2022 | 30 | 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 | 27 | 2021 |
| A companion guide to the string method with swarms of trajectories: Characterization, performance, and pitfalls H Chen, D Ogden, S Pant, W Cai, E Tajkhorshid, M Moradi, B Roux, ... Journal of Chemical Theory and Computation 18 (3), 1406-1422, 2022 | 23 | 2022 |
| Hazardous shortcuts in standard binding free energy calculations M Blazhynska, E Goulard Coderc de Lacam, H Chen, B Roux, C Chipot The Journal of Physical Chemistry Letters 13 (27), 6250-6258, 2022 | 22 | 2022 |
| When the dust has settled: calculation of binding affinities from first principles for SARS-CoV-2 variants with quantitative accuracy EG Coderc de Lacam, M Blazhynska, H Chen, JC Gumbart, C Chipot Journal of Chemical Theory and Computation 18 (10), 5890-5900, 2022 | 19 | 2022 |
| ELF: an extended-Lagrangian free energy calculation module for multiple molecular dynamics engines H Chen, H Fu, X Shao, C Chipot, W Cai Journal of chemical information and modeling 58 (7), 1315-1318, 2018 | 17 | 2018 |
| Chasing collective variables using temporal data-driven strategies H Chen, C Chipot QRB discovery 4, e2, 2023 | 15 | 2023 |
| A Rigorous Framework for Calculating Protein–Protein Binding Affinities in Membranes M Blazhynska, JC Gumbart, H Chen, E Tajkhorshid, B Roux, C Chipot Journal of Chemical Theory and Computation 19 (24), 9077-9092, 2023 | 7 | 2023 |
| Importance sampling methods and free energy calculations C Haochuan, F Haohao, S Xueguang, C Wensheng Progress in Chemistry 30 (7), 921, 2018 | 5 | 2018 |
| Improving Speed and Affordability without Compromising Accuracy: Standard Binding Free-Energy Calculations Using an Enhanced Sampling Algorithm, Multiple-Time Stepping, and … M Blazhynska, E Goulard Coderc de Lacam, H Chen, C Chipot Journal of Chemical Theory and Computation 19 (11), 3091-3101, 2023 | 4 | 2023 |
| Tumbling of anisole units in calixarene promotes its shuttling in rotaxanes H Chen, H Zhang, X Shao, W Cai The Journal of Physical Chemistry C 123 (29), 18050-18055, 2019 | 4 | 2019 |
