| 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 | 79 | 2021 |
| Elucidation of the dynamics of transcription elongation by RNA polymerase II using kinetic network models L Zhang, F Pardo-Avila, IC Unarta, PPH Cheung, G Wang, D Wang, ... Accounts of chemical research 49 (4), 687-694, 2016 | 66 | 2016 |
| In silico modeling and scoring of PROTAC-mediated ternary complex poses J Liao, X Nie, IC Unarta, SS Ericksen, W Tang Journal of Medicinal Chemistry 65 (8), 6116-6132, 2022 | 48 | 2022 |
| 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 | 41 | 2021 |
| Mechanism of DNA alkylation-induced transcriptional stalling, lesion bypass, and mutagenesis L Xu, W Wang, J Wu, JH Shin, P Wang, IC Unarta, J Chong, Y Wang, ... Proceedings of the National Academy of Sciences 114 (34), E7082-E7091, 2017 | 38 | 2017 |
| Ca2+-induced rigidity change of the myosin VIIa IQ motif-single α helix lever arm extension J Li, Y Chen, Y Deng, IC Unarta, Q Lu, X Huang, M Zhang Structure 25 (4), 579-591. e4, 2017 | 36 | 2017 |
| Elucidating molecular mechanisms of functional conformational changes of proteins via Markov state models X Wang, IC Unarta, PPH Cheung, X Huang Current Opinion in Structural Biology 67, 69-77, 2021 | 30 | 2021 |
| Molecular mechanisms of RNA polymerase II transcription elongation elucidated by kinetic network models IC Unarta, L Zhu, CKM Tse, PPH Cheung, J Yu, X Huang Current Opinion in Structural Biology 49, 54-62, 2018 | 30 | 2018 |
| 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 |
| Transcriptional processing of an unnatural base pair by eukaryotic RNA polymerase II J Oh, J Shin, IC Unarta, W Wang, AW Feldman, RJ Karadeema, L Xu, J Xu, ... Nature chemical biology 17 (8), 906-914, 2021 | 18 | 2021 |
| Structural dissection of an interaction between transcription initiation and termination factors implicated in promoter-terminator cross-talk M Bratkowski, IC Unarta, L Zhu, M Shubbar, X Huang, X Liu Journal of Biological Chemistry 293 (5), 1651-1665, 2018 | 18 | 2018 |
| Incorporation efficiency and inhibition mechanism of 2′-substituted nucleotide analogs against SARS-CoV-2 RNA-dependent RNA polymerase C Yuan, EC Goonetilleke, IC Unarta, X Huang Physical Chemistry Chemical Physics 23 (36), 20117-20128, 2021 | 14 | 2021 |
| Ultrahigh-throughput directed evolution of polymer-degrading enzymes using yeast display MA Cribari, MJ Unger, IC Unarta, AN Ogorek, X Huang, JD Martell Journal of the American Chemical Society 145 (50), 27380-27389, 2023 | 13 | 2023 |
| 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 | 12 | 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 |
| Nucleotide addition and cleavage by RNA polymerase II: Coordination of two catalytic reactions using a single active site IC Unarta, EC Goonetilleke, D Wang, X Huang Journal of Biological Chemistry 299 (2), 2023 | 10 | 2023 |
| 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 | 8 | 2022 |
| Generative adversarial networks for robust cryo-EM image denoising H Gu, Y Xian, IC Unarta, Y Yao Handbook of mathematical models and algorithms in computer vision and …, 2023 | 7 | 2023 |
| The ion-dipole correction of the 3DRISM solvation model to accurately compute water distributions around negatively charged biomolecules S Cao, Y Qiu, IC Unarta, EC Goonetilleke, X Huang The Journal of Physical Chemistry B 126 (43), 8632-8645, 2022 | 6 | 2022 |
