| Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules W Wang, S Cao, L Zhu, X Huang Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1343, 2018 | 150 | 2018 |
| Real-time monitoring of hydrophobic aggregation reveals a critical role of cooperativity in hydrophobic effect L Jiang, S Cao, PPH Cheung, X Zheng, CWT Leung, Q Peng, Z Shuai, ... Nature communications 8 (1), 15639, 2017 | 94 | 2017 |
| Markov state models to study the functional dynamics of proteins in the wake of machine learning KA Konovalov, IC Unarta, S Cao, EC Goonetilleke, X Huang JACS Au 1 (9), 1330-1341, 2021 | 88 | 2021 |
| On the advantages of exploiting memory in Markov state models for biomolecular dynamics S Cao, A Montoya-Castillo, W Wang, TE Markland, X Huang The Journal of Chemical Physics 153 (1), 2020 | 60 | 2020 |
| Charge control of fluorescent probes to selectively target the cell membrane or mitochondria: theoretical prediction and experimental validation X Zheng, D Wang, W Xu, S Cao, Q Peng, BZ Tang Materials Horizons 6 (10), 2016-2023, 2019 | 60 | 2019 |
| Interactions of a water-soluble fullerene derivative with amyloid-β protofibrils: dynamics, binding mechanism, and the resulting salt-bridge disruption X Zhou, W Xi, Y Luo, S Cao, G Wei The Journal of Physical Chemistry B 118 (24), 6733-6741, 2014 | 54 | 2014 |
| Role of bacterial RNA polymerase gate opening dynamics in DNA loading and antibiotics inhibition elucidated by quasi-Markov State Model IC Unarta, S Cao, S Kubo, W Wang, PPH Cheung, X Gao, S Takada, ... Proceedings of the National Academy of Sciences 118 (17), e2024324118, 2021 | 43 | 2021 |
| Elucidation of the key role of Pt··· Pt interactions in the directional self-assembly of platinum (II) complexes X Zheng, MHY Chan, AKW Chan, S Cao, M Ng, FK Sheong, C Li, ... Proceedings of the National Academy of Sciences 119 (12), e2116543119, 2022 | 38 | 2022 |
| Transformation of an oblate-shaped vesicle induced by an adhering spherical particle S Cao, G Wei, JZY Chen Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 84 (5 …, 2011 | 35 | 2011 |
| Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations AJ Dominic III, T Sayer, S Cao, TE Markland, X Huang, A Montoya-Castillo Proceedings of the National Academy of Sciences 120 (12), e2221048120, 2023 | 23 | 2023 |
| TAPS: A traveling-salesman based automated path searching method for functional conformational changes of biological macromolecules L Zhu, FK Sheong, S Cao, S Liu, IC Unarta, X Huang The Journal of Chemical Physics 150 (12), 2019 | 22 | 2019 |
| Integrative generalized master equation: A method to study long-timescale biomolecular dynamics via the integrals of memory kernels S Cao, Y Qiu, ML Kalin, X Huang The Journal of Chemical Physics 159 (13), 2023 | 20 | 2023 |
| Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently AJ Dominic III, S Cao, A Montoya-Castillo, X Huang Journal of the American Chemical Society 145 (18), 9916-9927, 2023 | 17 | 2023 |
| Collective modes of trapped superfluid Fermi gases in the BCS-BEC crossover beyond the mean-field approximation S Cao, Y Ma, G Huang Physical Review A—Atomic, Molecular, and Optical Physics 79 (1), 013620, 2009 | 16 | 2009 |
| Critical role of backbone coordination in the mRNA recognition by RNA induced silencing complex L Zhu, H Jiang, S Cao, IC Unarta, X Gao, X Huang Communications Biology 4 (1), 1345, 2021 | 13 | 2021 |
| Entropy of stapled peptide inhibitors in free state is the major contributor to the improvement of binding affinity with the GK domain IC Unarta, J Xu, Y Shang, CHP Cheung, R Zhu, X Chen, S Cao, ... RSC Chemical Biology 2 (4), 1274-1284, 2021 | 11 | 2021 |
| A note on learning rare events in molecular dynamics using lstm and transformer W Zeng, S Cao, X Huang, Y Yao arXiv preprint arXiv:2107.06573, 2021 | 10 | 2021 |
| Recent developments in integral equation theory for solvation to treat density inhomogeneity at solute–solvent interface S Cao, KA Konovalov, IC Unarta, X Huang Advanced Theory and Simulations 2 (7), 1900049, 2019 | 10 | 2019 |
| RPnet: a reverse-projection-based neural network for coarse-graining metastable conformational states for protein dynamics H Gu, W Wang, S Cao, IC Unarta, Y Yao, FK Sheong, X Huang Physical Chemistry Chemical Physics 24 (3), 1462-1474, 2022 | 9 | 2022 |
| Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the … S Cao, FK Sheong, X Huang The Journal of Chemical Physics 143 (5), 2015 | 9 | 2015 |
Xuhui HuangHirschfelder Chair in Theoretical Chemistry, University of Wisconsin-Madison (previously at HKUST)Verified email at chem.wisc.edu
