Fragment quantum mechanical calculation of proteins and its applications X He, T Zhu, X Wang, J Liu, JZH Zhang Accounts of chemical research 47 (9), 2748-2757, 2014 | 201 | 2014 |
Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation J Zeng, L Cao, M Xu, T Zhu, JZH Zhang Nature communications 11 (1), 5713, 2020 | 200 | 2020 |
Effect of mutations on binding of ligands to guanine riboswitch probed by free energy perturbation and molecular dynamics simulations J Chen, X Wang, L Pang, JZH Zhang, T Zhu Nucleic Acids Research 47 (13), 6618-6631, 2019 | 156 | 2019 |
A comparative insight into amprenavir resistance of mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 protease based on thermodynamic integration and MM-PBSA methods J Chen, X Wang, T Zhu, Q Zhang, JZH Zhang Journal of chemical information and modeling 55 (9), 1903-1913, 2015 | 120 | 2015 |
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations J Zeng, L Cao, CH Chin, H Ren, JZH Zhang, T Zhu Physical chemistry chemical physics 22 (2), 683-691, 2020 | 110 | 2020 |
An Electrochemical Biosensor with Dual Signal Outputs: Toward Simultaneous Quantification of pH and O2 in the Brain upon Ischemia and in a Tumor during … L Liu, F Zhao, W Liu, T Zhu, JZH Zhang, C Chen, Z Dai, H Peng, JL Huang, ... Angewandte Chemie International Edition 56 (35), 10471-10475, 2017 | 90 | 2017 |
Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation T Zhu, X He, JZH Zhang Physical Chemistry Chemical Physics 14 (21), 7837-7845, 2012 | 82 | 2012 |
Molecular convolutional neural networks with DNA regulatory circuits X Xiong, T Zhu, Y Zhu, M Cao, J Xiao, L Li, F Wang, C Fan, H Pei Nature Machine Intelligence 4 (7), 625-635, 2022 | 77 | 2022 |
Automated fragmentation QM/MM calculation of amide proton chemical shifts in proteins with explicit solvent model T Zhu, JZH Zhang, X He Journal of chemical theory and computation 9 (4), 2104-2114, 2013 | 75 | 2013 |
Design, Synthesis, and Biological Evaluation of Imidazo[1,2-a]pyridine Derivatives as Novel PI3K/mTOR Dual Inhibitors Y Yu, Y Han, F Zhang, Z Gao, T Zhu, S Dong, M Ma Journal of Medicinal Chemistry 63 (6), 3028-3046, 2020 | 70 | 2020 |
Self-assembly of metallo-nucleoside hydrogels for injectable materials that promote wound closure Q Tang, TN Plank, T Zhu, H Yu, Z Ge, Q Li, L Li, JT Davis, H Pei ACS applied materials & interfaces 11 (22), 19743-19750, 2019 | 67 | 2019 |
Quantum Fragment Based ab Initio Molecular Dynamics for Proteins J Liu, T Zhu, X Wang, X He, JZH Zhang Journal of chemical theory and computation 11 (12), 5897-5905, 2015 | 66 | 2015 |
AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules J Swails, T Zhu, X He, DA Case Journal of biomolecular NMR 63, 125-139, 2015 | 63 | 2015 |
Structure-based design and synthesis of imidazo [1, 2-a] pyridine derivatives as novel and potent Nek2 inhibitors with in vitro and in vivo antitumor activities JB Xi, YF Fang, B Frett, ML Zhu, T Zhu, YN Kong, FJ Guan, Y Zhao, ... European Journal of Medicinal Chemistry 126, 1083-1106, 2017 | 53 | 2017 |
A new quantum calibrated force field for zinc–protein complex T Zhu, X Xiao, C Ji, JZH Zhang Journal of chemical theory and computation 9 (3), 1788-1798, 2013 | 51 | 2013 |
Single biosensor for simultaneous quantification of glucose and pH in a rat brain of diabetic model using both current and potential outputs S Li, A Zhu, T Zhu, JZH Zhang, Y Tian Analytical chemistry 89 (12), 6656-6662, 2017 | 47 | 2017 |
Exploring the chemical space of linear alkane pyrolysis via deep potential generator J Zeng, L Zhang, H Wang, T Zhu Energy & fuels 35 (1), 762-769, 2020 | 45 | 2020 |
Molecular dynamics simulation of zinc ion in water with an ab initio based neural network potential M Xu, T Zhu, JZH Zhang The Journal of Physical Chemistry A 123 (30), 6587-6595, 2019 | 38 | 2019 |
Some insights into mechanism for binding and drug resistance of wild type and I50V V82A and I84V mutations in HIV-1 protease with GRL-98065 inhibitor from molecular dynamic … GD Hu, T Zhu, SL Zhang, D Wang, QG Zhang European journal of medicinal chemistry 45 (1), 227-235, 2010 | 37 | 2010 |
Decoding molecular mechanism of inhibitor bindings to CDK2 using molecular dynamics simulations and binding free energy calculations J Chen, L Pang, W Wang, L Wang, JZH Zhang, T Zhu Journal of Biomolecular Structure and Dynamics 38 (4), 985-996, 2020 | 36 | 2020 |