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X. Liu#, J.C. Gong#, J.Z. Jiang, X. He*, and J.R. Yang*, Optimizing Cell Voltage Dependence on Size of Carbon Nanotube-based Electrodes in Na-ion and K-ion batteries. Phys. Chem. Chem. Phys. In press (2024)
H.T. Li#, M. Sun#, F.Z. Lei#, J.F. Liu, X.X. Chen, Y.Q. Li, Y. Wang, J.N. Lu, D.M. Yu, Y.Q. Gao, J.R. Xu, H.Z. Chen, M. Li*, Z.G. Yi*, X He* and L.L. Chen*, Methyl rosmarinate is an allosteric inhibitor of SARS-CoV-2 3CL protease as a potential candidate against SARS-CoV-2 infection, Antiviral Research In press (2024)
J.D. Yue, J. Xu, Y. Yin, Y. Shu, Y. Li, T. Li, Z. Zou, Z. Wang, F. Li, M. Zhang, S. Liang, X. He, Z.H. Liu* and Y. Wang*, Targeting the PDK/PDH axis to reverse metabolic abnormalities by structure-based virtual screening with in vitro and in vivo experiments, International Journal of Biological Macromolecules 262, 129970 (2024)
W. Zhang#, C. Zhao#, W.J. Zhu, X. He* and Y.C. Zhao*, Conformational Locking as a Strategy to Reverse Ion Recognition Selectivity. J. Org. Chem. In press (2024)
Y.N. Yang*, S.W. Chen, M. Zhang*, Y.R. Shi, J.Q. Luo, Y.M. Huang, Z.Y. Gu, W.L. Hu, Y. Zhang, X. He* and C.Z. Yu*, Mesoporous Nanoperforators as Membranolytic Agents via Nano- and Molecular- scale Multi-patterning. Nat. Comm. In press (2024)
X.J. Zhou*, Z.R. Huang and X. He*, Diffusion Monte Carlo Method for Barrier Heights of Multiple Proton Exchanges and Complexation Energies in Small Water, Ammonia, and Hydrogen Fluoride Clusters. J. Chem. Phys. 160, 054103 (2024)
Z. Wan, M. Shi, Y.Q. Gong, M. Lucci, J.J. Li, J.H. Zhou, X.L. Yang*, M. Lelli*, X. He* and J.F. Mao*, Multitasking Pharmacophores Support Cabotegravir-Based 2 Long-Acting HIV Pre-Exposure Prophylaxis (PrEP). Molecules 29, 376 (2024)
G.X. Gu, C. Zhao, W. Zhang, J.J. Weng, Z.C. Xu, J. Wu, Y.B. Xie, X. He* and Y.C. Zhao*, Chiral Discrimination of Acyclic Secondary Amines By 19F NMR. Analytical Chemistry 96, 730 (2024)
J.F. Mao*, X.S. Jin, M. Shi, D. Heidenreich, L.J. Brown, R.C.D. Brown, M. Lelli, X. He* and C. Glaubitz*, Molecular Mechanisms and Evolutionary Robustness of a Color Switch in Proteorhodopsins. Sci. Adv. 10, eadj0384 (2024)
J.C. Gong, J.B. Zhu, X. He* and J.R. Yang*, Using Cyclocarbon Additive as Cyclone Separator to Achieve Fast Lithiation and Delithiation without Dendrite Growth in Lithium-ion Batteries. Nanoscale 16, 427 (2024)
Y. Lan, X. He*, X.M. Fang, L.H. Liu* and J.F. Liu*, Deep learning with geometry-enhanced molecularrepresentation for augmentation of ultralarge-scaledocking-based virtual screening. J. Chem. Inf. Model. 63, 6501 (2023)
C. Zhao, G.P. Yang, S. Zhang, X. He*, Y.S. Zhong and X.L. Gao*, Enhanced Breathing Effect of Nanoporous UIO-66-DABAMetal-Organic Frameworks with Coordination Defects forHigh Selectivity and Rapid Adsorption of Hg(II). ACS Applied Nano Materials 6, 18372 (2023)
J.H. Zhang, C. Kriebel, Z. Wan, M. Shi, C. Glaubitz* and X. He*, Automated Fragmentation Quantum Mechanical Calculation of 15N and 13C Chemical Shifts in a Membrane Protein J. Chem. Theory Comput. 19, 7405 (2023)
Y.Z. Jiang, Z. Wan, X. He* and J.R. Yang*, Fine-Tuning Metal-Organic Framework Electrolyte Interface toward Actuating Fast Zn2+ Dehydration for Aqueous Zn-Ion Batteries. Angew. Chem. Int. Ed. 62, e202307274 (2023) (Very Important Paper, VIP)
Y.T. Li, J.R. Yang* and X. He*, Characterizing polyproline II conformational change of collagen superhelix unit adsorption on gold surface. Nanoscale Advances 5, 5322 (2023)
E.D. Feng, T.T. Zheng*, X.X. He, J.Q. Chen, Q.Y. Gu, X. He, F.H. Hu, J.H. Li* and Y. Tian*, Plasmon-Induced Charge Transfer-Enhanced Raman Scattering on a Semiconductor: Toward Amplification-Free Quantification of SARS-CoV-2. Angew. Chem. Int. Ed. 62, e202309249 (2023)
S.Q. Li#, R.S. Peng#, Z. Wan, Y.D. Gong, X.M. Si, J. Tuo, H. Xu*, J.G. Jiang*, Y.J. Guan, Y.H. Ma, X. He* and P. Wu*, A Nanostrips-Assemble Morphology of ZSM-5 Zeolite for Efficient Propylene Production from Methanol Conversion. ACS Sustainable Chem. Eng. 11, 10274 (2023)
R.S. Peng#, S.Q. Li#, Z. Wan#, Z.Q. Wang, X.M. Si, J. Tuo, H. Xu, Y.J. Guan, J.G. Jiang*, Y.H. Ma, X. He*, X.Q. Gong* and P. Wu*, Directing Highly a-Axis Oriented ZSM-5 Nanosheets with Pre-Estimated Bifunctional Imidazole Cations. ACS Appl. Mater. Interfaces 15, 28116 (2023)
Y. Li, Y. Wang, R.M. Zhang, X. He* and X.F. Xu*, A Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multi-Reference Character, Recommended Model Chemistry, and Kinetics. J. Chem. Theory Comput. 19, 3284 (2023)
J.L. Wang#, Y.Q. Fan#, J.G. Jiang#, Z. Wan, S.Y. Pang, Y.J. Guan, H. Xu*, X. He*, Y.H. Ma*, A.S. Huang* and P. Wu*, Layered Zeolite for Assembly of Two-Dimensional Separation Membranes for Hydrogen Purification. Angew. Chem. Int. Ed. 62, e202304734 (2023)
L.L. Song#, L.L. Xiong#, D. Ni, W.X. Chen, J. Ji, J. Xue, X.W. Chen, X. Wu, X. He* and S.Y. Liu*, One-pot Construction of β-Selective Quinolines with γ- Quaternary Carbon from Vinylquinolines with Active Ylides via Pd/Sc/Br?nsted Acid Co-Catalysis. ACS Catalysis 13, 6509 (2023)
Y. Wang#, Y.J. Qian#, L.M. Zhang*, Z.H. Zhang, S.W. Chen, J.F. Liu, X. He* and Y. Tian*, Conductive Metal?Organic Framework Microelectrodes Regulated by Conjugated Molecular Wires for Monitoring of Dopamine in the Mouse Brain. J. Am. Chem. Soc. 145, 2118 (2023) ESI 1% highly cited paper
Y.W. Liu, J.F. Liu* and X. He*, Different pKa Shifts of Internal GLU8 in Human β-endorphin Amyloid Reveal a Coupling of Internal Ionization and Stepwise Fibril Disassembly. J. Phys. Chem. B 127, 1089 (2023) (“Early-Career & Emerging Researchers in Physical Chemistry Volume 2”)
J.F. Liu and X. He*, Recent Advances in Quantum Fragmentation Approaches to Complex Molecular and Condensed-phase Systems. WIRES Comput. Mol. Sci. 13, e1650 (2023)
Y.W. Liu, C. Zhang, Z.H. Liu, D.G. Truhlar*, Y. Wang* and X. He*, Supervised learning of a chemistry functional with damped dispersion. Nat. Comput. Sci. 3, 48 (2023)
C. Zhang, P. Verma, J.X. Wang, Y.W. Liu, X. He, Y. Wang*, D.G. Truhlar* and Z.H. Liu*, Performance of screened-exchange functionals for band gaps and lattice constants of crystals. J. Chem. Theory Comput. 19, 311 (2023)
J.D. Yue, Y. Li, F. Li, P. Zhang, Y. Li, J. Xu, Q. Zhang, C. Zhang, X. He, Y. Wang* and Z.H. Liu*, Discovery of Mcl-1 inhibitors through virtual screening, molecular dynamics simulations and in vitro experiments, Computers in Biology and Medicine 152, 106350 (2023)
F. Wang, J.H. Zhang, M.D. Zhang, C.Y. Xu, S.Q. Cheng, Q.J. Wang, F. Zhang*, X. He* and P.G. He, A multi-calibration 1 potentiometric sensing array based on diboronic acid- 2 PtAu/CNTs nanozyme for home monitoring of urine glucose. Analytica Chimica Acta 1237, 340598 (2023)
L.L. Xiong, X. He* and J.R. Yang*, Origin of Humidity Influencing the Excited State Electronic Properties of Silicon Quantum Dots based Light-emitting Diodes. Phys. Chem. Chem. Phys. 24, 28222 (2022)
Y. Wang, J.C. Gong, X.W. Wang, W.J. Li, X.Q. Wang, X. He*, W. Wang* and H.B. Yang*, Multistate Circularly Polarized Luminescence Switching through Stimuli-induced Co-conformation Regulations of Pyrene-functionalized Topologically Chiral [2]Catenane. Angew. Chem. Int. Ed. 61, e202210542 (2022) (Inside back cover)
W.N. Fang#, J.M. Wang#, S. Lu#, Q.Y. Gu, X. He, F. Wang, L.H. Wang, Y. Tian, H.J. Liu* and C.H. Fan, Encoding Morphogenesis of Quasi-Triangular Gold Nanoprisms with DNA. Angew. Chem. Int. Ed. 61, e202208688 (2022)
J. L. Wang#, Y.Q. Fan#, X.W. Guo#, Q.Y. Gu, J.G. Jiang, Y.J. Guan, X. He, Y.H. Ma, H. Xu* and P.Wu, Direct Synthesis and Delamination of Swollen Layered Ferrierite for the Reductive Etherification of Furfural. ChemCatChem 14, e202200535 (2022)
L.X. Liu, C.H. Luo, J.H. Zhang, X. He, Y. Shen, B. Yan, Y. Huang*, F. Xia and L. Jiang, Synergistic Effect of Bio-Inspired Nanochannels: Hydrophilic DNA Probes at Inner Wall and Hydrophobic Coating at Outer Surface for Highly Sensitive Detection. Small 18, 2201925 (2022)
W.Z. Yue#, Z. Wan#, Y.H. Li*, X. He*, J. Caro and A.S. Huang*, Synthesis of Cu-ZnO-Pt@HZSM-5 catalytic membrane reactor for CO2 hydrogenation to dimethyl ether. J. Membr. Sci. 660, 120845 (2022)
S.J. Chen#, X.Y. Ding#, C. Sun, F. Wang, X. He*, A. Watts* and X. Zhao*, Archaeal Lipids Regulating the Trimeric Structure Dynamics of Bacteriorhodopsin for Efficient Proton Release and Uptake. International Journal of Molecular Sciences 23, 6913 (2022)
T. Li, L. Yu, J.F. Sun*, J.F. Liu* and X. He*, The ionization of D571 is coupled with SARS-CoV-2 spike up/down equilibrium revealing the pH-dependent allosteric mechanism of receptor-binding domains. J. Phys. Chem. B 126, 4828 (2022)
C.H. Ma, Y. Quan, J.H. Zhang, R.Y. Sun, Q.H. Zhao, X. He, X.J. Liao* and M.R. Xie, Efficient Synthesis and Cyclic Molecular Topology of Ultra-Large Sized Bicyclic and Tetracyclic Polymers. Macromolecules 55, 4341 (2022)
J.F. Liu, J.G. Lan* and X. He*, Towards High-level Machine Learning Potential for Water based on Quantum Fragmentation and Neural Network. J. Phys. Chem. A 126, 3926 (2022)
Y.X. Mei, Z.C. Liu, M.J. Liu, J.C. Gong, X. He, Q.W. Zhang* and Y. Tian*, Two-photon fluorescence imaging and ratiometric quantification of mitochondrial monoamine oxidase-A in neurons. Chem. Comm. 58, 6657 (2022)
Y. Pan, J.X. Bao, X.Y. Zhang, H. Ni, Y. Zhao, F.D. Zhi, B.H. Fang, X. He*, J.Z.H. Zhang*, and L.J. Zhang*, Rational Design of P450 aMOx for improving anti-Markovnikov selectivity based on Butterfly Model. Frontiers in Molecular Biosciences 9, 888721 (2022)
Y.M. Li, Y.Q. Li, C. Ning, J.D. Yue, C. Zhang, X. He, Y. Wang* and Z.H. Liu, Discovering inhibitors of TEAD palmitate binding pocket through virtual screening and molecular dynamics simulation. Comput. Biol. Chem. 98, 107648 (2022)
A. Hu#, J.Z. Zhang#, J. Wang, C.C. Li, M. Yuan, G. Deng, Z.C. Lin, Z.P. Qiu, H.Y. Liu, X.W. Wang, P.C. Wei, X. He, X.L. Zhao*, W.W. Qiu* and B.L. Song*, Cholesterylation of Smoothened is a calcium-accelerated autoreaction involving an intramolecular ester intermediate. Cell Research 32, 288 (2022)
Y.X. Mei, Q.W. Zhang, Q.Y. Gu, Z.C. Liu, X. He* and Y. Tian*, Pillar[5]arene-Based Fluorescent Sensor Array for Biosensing of Intracellular Multi-Neurotransmitters through Host-Guest Recognitions. J. Am. Chem. Soc. 144, 2351 (2022) ESI 1% highly cited paper
H. Guo, Z. Wan, Y.H. Li, X. He and A.S. Huang*, Synthesis of graphene oxide membrane for separation of p-xylene and o-xylene by pervaporation. Chemie Ingenieur Technik, 94, 78 (2022)
N.F. Kleimeier#, Y.W. Liu#, A.M. Turner, L.A. Young, C.H. Chin, T. Yang*, X. He*, J.I. Lo, B.M. Cheng, R.I. Kaiser*, Excited State Photochemically Driven Surface Formation of Benzene from Acetylene Ices on Pluto and in the Outer Solar System. Phys. Chem. Chem. Phys. 24, 1424 (2022)
Y.L. Miao, H. Ni, X.Y. Zhang, F.D. Zhi, X. Long, X.P. Yang, X. He* and L.J. Zhang*, Investigating mechanism of sweetness-intensity differences through dynamic analysis of sweetener–T1R2–membrane systems. Food Chemistry 374, 131807 (2022)
S.J. Chen#, X.Y. Ding#, C. Sun, A. Watts, X. He* and X. Zhao*, Dynamic coupling of tyrosine 185 with the bacteriorhodopsin photocycle, as revealed by chemical shifts, assisted AF-QM/MM calculations and molecular dynamic simulations. International Journal of Molecular Sciences 22, 13587 (2021)
C.F. Shen, X.W. Wang* and X. He*, Fragment-based Quantum Mechanical Calculation of Excited-State Properties of Fluorescent RNAs. Front. Chem. 9, 801062 (2021)
J.F. Liu and X. He*, Ab Initio Molecular Dynamics Simulation of Liquid Water with Fragment-based Quantum Mechanical Approach under Periodic Boundary Conditions. Chinese Journal of Chemical Physics, 34, 761 (2021) (Part of Special Issue John Z.H. Zhang Festschrift for celebrating his 60th birthday)
X. He*, G.H. Li* and D.H. Zhang*, A Tribute to Prof. John Z.H. Zhang, Chinese Journal of Chemical Physics, 34 (2021) (Preface of Special Issue John Z.H. Zhang Festschrift for celebrating his 60th birthday)
A.S. Deng, X.T. Shen, Z. Wan, Y.H. Li*, S.Y. Pang, X. He*, J. Caro and A.S. Huang*, Elimination of Grain Boundary Defects in Zeolitic Imidazolate Framework ZIF-95 Membrane via Solvent-Free Secondary Growth. Angew. Chem. Int. Ed. 133, 25667 (2021) (Hot paper)
Y. Zhou, Q.Y. Gu, T.Z. Qiu, X. He, J.Q. Chen, R.J. Qi, R. Huang, T.T. Zheng* and Y. Tian*, Ultrasensitive Sensing of Volatile Organic Compounds Using a Cu-Doped SnO2-NiO p-n Heterostructure That Shows Significant Raman Enhancement. Angew. Chem. Int. Ed. 60, 26260 (2021) (Very Important Paper, VIP)
X.W. Wang*, X.L. Li, X. He* and J.Z.H. Zhang*, A Fixed Multi-Site Interaction Charge Model for an Accurate Prediction of the QM/MM Interactions. Phys. Chem. Chem. Phys. 23, 21001 (2021)
D.H. Dai#, X.W. Wang#, Y.W. Liu, X.L. Yang, C. Glaubitz, V. Denysenkov, X. He*, T. Prisner and J.F. Mao*, Room-Temperature dynamic nuclear polarization enhanced NMR Spectroscopy of Small Biological Molecules in Water. Nat. Commun. 12, 6880 (2021)
J.F. Liu#, J.R. Yang#, X.C. Zeng, S.S. Xantheas*, K. Yagi* and X. He*, Towards Complete Assignment of the Infrared Spectrum of the Protonated Water Cluster H+(H2O)21. Nat. Commun. 12, 6141 (2021)
C.F. Shen, X.S. Jin, W.J. Glover and X. He*, Accurate Prediction of Absorption Spectral Shifts of Proteorhodopsin Using a Fragment-Based Quantum Mechanical Method. Molecules 26, 4486 (2021)
X.X. Zhao#, P. Zhang#*, Y.Q. Li#, S.Z. Wu, F.J. Li, Y. Wang, S.P. Liang, X. He, Y.L. Zeng* and Z.H. Liu*, Glucose?Lipopeptide Conjugates Reveal the Role of Glucose Modification Position in Complexation and the Potential of Malignant Melanoma Therapy. J. Med. Chem. 64, 11483 (2021)
B. Long*, Y. Wang, Y. Xia, X. He*, J.L. Bao* and D.G. Truhlar*, Atmospheric Kinetics, Bimolecular Reactions of Carbonyl Oxide by a Triple-Level Strategy. J. Am. Chem. Soc. 143, 8402 (2021)
Z.S. Sun, Z.H. Gong, F. Xia and X. He*, Ion Dynamics and Selectivity of Nav channels from Molecular Dynamics Simulation. Chem. Phys. 548, 111245 (2021)
J.X. Bao, X. He* and J.Z.H. Zhang*, DeepBSP-A Machine Learning Method for Accurate Prediction of Protein-Ligand Docking Structure. J. Chem. Inf. Model. 61, 2231 (2021)
L.J. Zhang, J.K. Zheng, M.Z. Ma, Y. Zhao, J. Song, X. Chen, W.X. Cao, X. He, C.H. Xue and Q.J. Tang*, Drug-Guided Screening for Pancreatic Lipase Inhibitors in Functional Foods. Food & Function 12, 4644 (2021)
R.Y. Chen, Y.L. Miao, X. Hao, B. Gao, M.Z. Ma, J.Z.H. Zhang, R. Wang, S. Li, X. He* and L.J. Zhang*, Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation. Food Science & Nutrition 9, 2943 (2021)
G.F. Shao, J.X. Bao, X.L. Pan, X. He*, Y.F. Qi* and J.Z.H. Zhang*, Analysis of the Binding Modes of the First- and Second-Generation Antiandrogens with respect to F876L Mutation. Chemical Biology & Drug Design 98, 60 (2021)
W.J. Li, Q.Y. Gu, X.Q. Wang, D.Y. Zhang, Y.T. Wang, X. He*, W. Wang,* and H.B. Yang, AIE-active Chiral [3]Rotaxanes with Switchable Circularly Polarized Luminescence. Angew. Chem. Int. Ed. 60, 9507 (2021)
X. Hao#, J.F. Liu#, I. Ali#, H.Y. Luo, Y.Q. Han, W.X. Hu, J.Y. Liu*, X. He* and J.J. Li*, Ab initio Determination of Crystal Stability of Di-p-tolyl Disulfide. Sci. Rep. 11, 4076 (2021)
J.F. Liu, Y.Q. Liu, J.R. Yang, X.C. Zeng and X. He*, Directional Proton Transfer in the Reaction of the Simplest Criegee Intermediate with Water Involving the Formation of Transient H3O+. J. Phys. Chem. Lett. 12, 3379 (2021)
M. Shi, J.S. Jin, Z. Wan and X. He*, Automated Fragmentation Quantum Mechanical Calculation of 13C and 1H Chemical Shifts in Molecular Crystals. J. Chem. Phys. 154, 064502 (2021) (2021 JCP Emerging Investigators Special Collection)
G.F. Shao, J.X. Bao, X.L. Pan, X. He*, Y.F. Qi* and J.Z.H. Zhang*, Computational Analysis of Residue-Specific Binding Free Energies of Androgen Receptor to Ligands. Frontiers in Molecular Biosciences, 8, 36 (2021)
J.X. Bao, X. He* and J.Z.H. Zhang*, Development of a New Scoring Function for Virtual Screen: APBScore. J. Chem. Inf. Model. 60, 6355 (2020)
X.X. Ma#, Z. Wan#, Y.H. Li, X. He*, J. Caro and A.S. Huang*, Anisotropic Gas Separation in Oriented ZIF-95 Membranes Prepared by Vapor-Assisted In-Plane Epitaxial Growth. Angew. Chem. Int. Ed. 59, 20858 (2020) (Very Important Paper, VIP)
B.H. Zhang, Y.J. Ma, X.S. Jin, Y. Wang, B.B. Suo*, X. He* and Z. Jin* GridMol2.0: Implementation and Application of Linear-scale Quantum Mechanics Methods and Molecular Visualization. Int. J. Quantum Chem. 120, e26402 (2020)
X.S. Jin, W.J. Glover* and X. He*, Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein. J. Chem. Theory Comput., 16, 5174 (2020)
M. Kingsland, K.A. Lynch, S. Lisenkov*, X. He, and I. Ponomareva, Comparative Study of Minnesota Functionals Performance on Ferroelectric BaTiO3 and PbTiO3. Phys. Rev. Mater., 4, 073802 (2020)
J.F. Liu, and X. He*, Fragment-based Quantum Mechanical Approach to Biomolecules, Molecular
sters, Molecular Crystals and Liquids. Phys. Chem. Chem. Phys., 22, 12341 (2020)
L. Huang, Y.Q. Han, J.Y. Liu*, X. He* and J.J. Li*, Ab Initio Prediction of the Phase Transition for Solid Ammonia at High Pressures. Sci. Rep., 10, 7546 (2020)
Z.L. Wang#, Y.Q. Han#, J.J. Li* and X. He*, Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy. J. Phys. Chem. B, 124, 3027 (2020)
W. Zhang, J.F. Liu, X.S. Jin, X.G. Gu*, X.C. Zeng, X. He* and H. Li*, Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra. Angew. Chem. Int. Ed. 59, 11550 (2020)
J.J. Xu#, J.F. Liu#, J.Y. Liu*, W.X. Hu, X. He* and J.J. Li*, Phase Transition of Ice at High Pressures and Low Temperatures. Molecules, 25, 486 (2020)
Y. Wang, P. Verma, L.J. Zhang, Y.Q. Li, Z.H. Liu, D.G. Truhlar* and X. He*, M06-SX Screened-Exchange Density Functional for Chemistry and Solid-State Physics. Proc. Natl. Acad. Sci. U.S.A., 117, 2294 (2020)
J.F. Liu and X. He*, QM Implementation in Drug Design: Does It Really Help? Book chapter, Quantum Mechanics in Drug Discovery. in Methods in Molecular Biology, 2114, 19-35 (2020)
L. Huang, Y.Q. Han, X. He* and J.J. Li*, Ab initio-enabled Phase Transition Prediction of Solid Carbon Dioxide at Ultra-high Temperatures. Rsc Adv., 10, 236 (2020)
Y.W. Wu, H.Y. Mu, X.J. Cao* and X. He??*, Polymer Supported Graphene-TiO2 Doped with Non-metallic Elements with Enhanced Photocatalytic Reaction under Visible Light. Journal of Materials Science, 55, 1577 (2020)?????
J.F. Mao*, V. Aladin, X.S. Jin, A.J. Leeder, L.J. Brown, R.C.D. Brown, X. He, B. Corzilius and C. Glaubitz*, Exploring Protein Structures by DNP-Enhanced Methyl Solid-State NMR Spectroscopy. J. Am. Chem. Soc., 141, 19888 (2019)
W.Z. Cao, D.J. Mei*, Y. Yang, Y.W. Wu, L.Y. Zhang, Y.D. Wu, X. He, Z.S. Lin,* and F.Q. Huang*, From CuFeS2 to Ba6Cu2FeGe4S16: Rational Band Gap Engineering Achieves Large Second-Harmonic-Generation Together with High Laser Damage Threshold. Chem. Comm., 55, 14510 (2019)
X.S. Jin and X. He*, Calculation of Biomolecular Nuclear Magnetic Resonance Chemical Shift Based on the Fragmentation Quantum Chemical Method. Journal of Technology, 19, 2096 (2019)
H.Y. Luo, J.Y. Liu*, X. He* and J.J. Li*, Low-Temperature Polymorphic Transformation of β-Lactam Antibiotics. Crystals, 9, 460 (2019)
P. Verma, B.G. Janesko*, Y. Wang, X. He, G. Scalmani, M.J. Frisch and D.G. Truhlar*, M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications. J. Chem. Theory Comput., 15, 4804 (2019) (Cover article)
J.F. Liu, H.T. Sun, W.J. Glover and X. He*, Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method. J. Phys. Chem. A, 123, 5407 (2019)
X. Hao#, J.F. Liu#, H.Y. Luo, Y.Q. Han, W.X. Hu, J.Y. Liu*, J.J. Li* and X. He*, Crystal Structure Optimization and Gibbs Free Energy Comparison of Five Sulfathiazole Polymorphs by the Embedded Fragment QM Method at the DFT Level. Crystals, 9, 256 (2019)
Q.N. Lu#, X. He#,W.X. Hu, X.J. Chen* and J.F. Liu*, Stability, Vibrations, and Diffusion of Hydrogen Gas in Clathrate Hydrates: Insights from Ab Initio Calculations on Condensed-Phase Crystalline Structures. J. Phys. Chem. C, 123, 12052 (2019)
Y.Q. Han#, J.F. Liu#, L. Huang, X. He* and J.J. Li*, Predicting the phase diagram of solid carbon dioxide at high pressure from first principles, NPJ Quantum Materials, 4, 10 (2019)
H.Y. Luo, X. Hao, Y.Q. Gong, J.H. Zhou, X. He* and J.J. Li*, Rational Crystal Polymorph Design of Olanzapine, Cryst. Growth Des., 19, 2388 (2019)
P. Verma*, Y. Wang, S. Ghosh, X. He* and D.G. Truhlar*, Revised M11 Exchange–Correlation Functional for Electronic Excitation Energies and Ground–State Properties. J. Phys. Chem. A, 123, 2966 (2019)
L.Y. Zhang, D.J. Mei*, Y.W. Wu, C.F. Shen W.X. Hu, L.J. Zhang, J.J. Li, Y.D. Wu and X. He, Syntheses, structures, optical properties, and electronic structures of Ba6Cu2GSn4S16 (G = Fe, Ni) and Sr6D2FeSn4S16 (D = Cu, Ag). J. Solid State Chem., 272, 69 (2019)
M.Y. Xu, X. He, T. Zhu* and J.Z.H. Zhang*, A Fragment Quantum Mechanical Method for Metalloproteins. J. Chem. Theory Comput., 15, 1430 (2019)
J.F. Liu, J.Z.H. Zhang* and X. He*, Probing the Ion-Specific Effects at the Water/Air Interface and Water-Mediated Ion Pairing in Sodium Halide Solution with Ab initio Molecular Dynamics. J. Phys. Chem. B 122, 10202 (2018)
X.W. Wang and X. He????????*, An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase. Molecules, 23, 2410 (2018)
Y. Wang#, P. Verma#, X.S. Jin, D.G. Truhlar* and X. He*, Revised M06 Density Functional for Main-Group and Transition- Metal Chemistry. Proc. Natl. Acad. Sci. U.S.A., 115, 10257 (2018)
X.Y. Ding, C. Sun, H.L. Cui, S.J. Chen, Y.J. Gao, Y.N. Yang, J. Wang, X. He, D. Luga, F. Tian*, A. Watts* and X. Zhao*, Functional Roles of Tyrosine 185 During the Bacteriorhodopsin Photocycle as Revealed by in situ Spectroscopic Studies. Biochimica et Biophysica Acta (BBA) - Bioenergetics, 1859, 1006 (2018)
Z.Q. Yao, L.J. Zhang*, B. Gao, D.B. Cui, F.Q. Wang, X. He, J.Z.H. Zhang and D.Z. Wei*, Crius: A Novel Fragment-based Algorithm of De Novo Substrate Prediction for Enzymes. Protein Science, 27, 1526 (2018)
X.S. Jin, T. Zhu, J.Z.H. Zhang and X. He*, Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes. Front. Chem., 6, 150 (2018)
Y.Q. Wang, J.F. Liu*, J.J. Li* and X. He*, Fragment-based Quantum Mechanical Calculation of Protein-protein Binding Affinities. J. Comput. Chem., 39, 1617 (2018)
B. Zhou, Z.B. Hu, X. He, Z.R. Sun and H.T. Sun*, Benchmark Study of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes using Denisty Functional Theory. J. Phys. Condens. Matter., 30, 215501, (2018)
J.F. Liu, J. Swails, J.Z.H. Zhang, X. He* and A.E. Roitberg*, A Coupled Ionization-Conformational Equilibrium Is Required To Understand The Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease. J. Am. Chem. Soc., 140, 1639 (2018)
J.F. Liu#, X. He#, J.Z.H. Zhang and L.W. Qi*, Hydrogen-bond Structure Dynamics in Bulk Water: Insights from ab initio Simulations with Coupled Cluster Theory. Chem. Sci., 9, 2065 (2018) (Inside front cover)
Y. Wang, X.W. Wang, D.G. Truhlar* and X. He*, How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+? J. Chem. Theory Comput., 13, 6068 (2017)
J.L. Bao, Y. Wang, X. He, L. Gagliardi* and D.G. Truhlar*, Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error. J. Phys. Chem. Lett., 8, 5616 (2017)
X.W. Wang, J.Z.H. Zhang and X. He*, Ab initio QM/MM Molecular Dynamics Simulation of CO in the Heme Distal Pocket of Myoglobin. Chinese Journal of Chemical Physics, 30, 705 (2017)
Y. Zhang* and X. He, Reaction mechanisms of CO oxidation on cationic, neutral, and anionic X-O-Cu (X = Au, Ag) clusters. Chem. Phys. Lett., 686, 116 (2017)
Y. Wang, J.F. Liu, L.J. Zhang, X. He* and J.Z.H. Zhang*, Computational Search for Aflatoxin Binding Proteins. Chem. Phys. Lett., 685, 1 (2017)
J.F. Liu and X. He*, Accurate Prediction of Energetic Properties of Ionic Liquid Clusters Using Fragment-based Quantum Mechanical Method. Phys. Chem. Chem. Phys., 19, 20657 (2017)
Y. Wang, X.S. Jin, H.S. Yu, D.G. Truhlar* and X. He*, Revised M06-L Functional for Improved Accuracy on Chemical Reaction Barrier Heights, Noncovalent Interactions, and Solid-state Physics. Proc. Natl. Acad. Sci. U.S.A., 114, 8487 (2017)
S. Hirata, K. Gilliard, X. He, M. Keceli, J.J. Li, M.A. Salim, O. Sode and K. Yagi, Ab initio ice, dry ice and liquid water. (Chapter 9 of the book "Fragmentation: Toward Accurate Calculations on Complex Molecular Systems" edited by Prof. Mark Gordon, 2017)
J.F. Liu, T. Zhu, X. He and J.Z.H. Zhang, MFCC Based Fragmentation Methods for Biomolecules. (Chapter 11 of the book "Fragmentation: Toward Accurate Calculations on Complex Molecular Systems" edited by Prof. Mark Gordon, 2017)
J.F. Liu, X. He* and J.Z.H. Zhang*, Structure of Liquid Water - A Dynamical Mixture of Tetrahedral and ‘Ring-and-Chain’ like Structures. Phys. Chem. Chem. Phys., 19, 11931 (2017)
J.F. Liu, L.W. Qi*, J.Z.H. Zhang and X. He*, Fragment Quantum Mechanical Method for Large-sized Ion-water Clusters. J. Chem. Theory Comput., 13, 2021 (2017)
X.S. Jin, J.Z.H. Zhang and X. He*, Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method. J. Phys. Chem. A, 121, 2503 (2017)
X.S. Jin, T. Zhu, J.Z.H. Zhang and X. He*, A Systematic Study on RNA NMR Chemical Shift Calculation Based on the Automated Fragmentation QM/MM Approach. RSC Advances, 6, 108590 (2016)
J.F. Liu, Y.Q. Wang, J.Z.H. Zhang and X. He*, Quantum mechanical mechanism of binding of 4-Anilinoquinazoline inhibitors to the Epidermal Growth Factor Receptor based on MFCC computation. China Science Paper, 11, 2050 (2016)
J.W. Yuan, J.P. Ren, Y. Wang, X. He and Y.W. Zhao*, Acteoside Binds to Caspase-3 and Exerts Neuroprotection in the Rotenone Rat Model of Parkinson's Disease. PLoS ONE, 11, e0162696 (2016)
Z.Q. Yao, L.J. Zhang*, B. Gao, D.B. Cui, F.Q. Wang, X. He, J.Z.H. Zhang and D.Z. Wei*, A Semiautomated Structure-Based Method to Predict Substrates of Enzymes via Molecular Docking: A Case Study with Candida Antarctica Lipase B. J. Chem. Inf. Model., 56, 1979 (2016)
X.W. Wang, X. He* and J.Z.H. Zhang*, Accurate calculation of electric fields inside enzymes. Methods in Enzymology, 578, 45 (2016)
Y. Wang, J.F. Liu, T. Zhu, L.J. Zhang, X. He* and J.Z.H. Zhang*, Predicted PAR1 inhibitors from multiple computational methods. Chem. Phys. Lett., 659, 295 (2016)
X. Liu, J.F. Liu, T. Zhu, L.J. Zhang, X. He* and J.Z.H. Zhang*, PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity. J. Chem. Inf. Model., 56, 854 (2016)
H.S. Yu, X. He, S.L. Li and D.G. Truhlar*, MN15: A Kohn–Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions. Chem. Sci., 7, 5032 (2016) ESI 1% highly cited paper
Y.X. Li, S.Q. Zhang, J.Z.H. Zhang and X. He*, Assessing the Performance of Popular QM Methods for Calculation of Conformational Energies of Trialanine. Chem. Phys. Lett. 652, 136 (2016)
H.S. Yu, X. He and D.G. Truhlar*, MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules and Solids. J. Chem. Theory Comput. 12, 1280 (2016) ESI 1% highly cited paper
J.F. Liu, J.Z.H. Zhang and X. He*, Fragment Quantum Chemical Approach to Geometry Optimization and Vibrational Spectrum Calculation of Proteins. Phys. Chem. Chem. Phys. 18, 1864 (2016)
P.C. Shen, W.W. Li, Y. Wang, X. He and L.Q. He*, Binding Mode of Chitin and TLR2 via Molecular Docking and Dynamics Simulation. Molecular Simulation, 42, 936 (2016)
J.F. Liu, X.W. Wang, J.Z.H. Zhang and X. He*, Calculation of Protein-Ligand Binding Affinities Based on Fragment Quantum Mechanical Method. RSC Advances, 5, 107020 (2015)
J.F. Liu, T. Zhu*, X.W. Wang, X. He* and J.Z.H. Zhang*, Quantum Fragment Based ab Initio Molecular Dynamics for Proteins. J. Chem. Theory Comput. 11, 5897 (2015)
X.W. Wang, J.Z.H. Zhang and X. He*, Quantum Mechanical Calculation of Electric Fields and Vibrational Stark Shifts at the Active Site of Human Aldose Reductase. J. Chem. Phys. 143, 184111 (2015)
J. Swails, T. Zhu, X. He* and D.A. Case*, AFNMR: Automated Fragment Quantum mechanical Calculation of NMR Chemical shifts for Biomolecules. Journal of Biomolecular NMR, 63, 125 (2015)
H.S. Yu, W.J. Zhang, P. Verma, X. He and D.G. Truhlar*, Nonseparable Exchange-Correlation Functional for Molecules, Including Homogeneous Catalysis Involving Transition Metals. Phys. Chem. Chem. Phys. 17, 12146 (2015)
T. Zhu, J.Z.H. Zhang and X. He*, Quantum Calculation of Protein NMR Chemical Shifts Based on the Automated Fragmentation Method. (Advance in Structural Bioinformatics, Advances in Experimental Medicine and Biology, 827, 49, Springer, 2015, IF=2.012)
J.F. Liu, X. He* and J.Z.H. Zhang, Novel Theoretically Designed HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors Derived from Nevirapine. J. Mol. Model., 20, 2451 (2014)
T. Zhu, J.Z.H. Zhang and X. He*, Correction of Erroneously Packed Protein's Side Chain in the NMR Structure based on ab initio chemical shift calculations. Phys. Chem. Chem. Phys., 16, 18163 (2014)
X. He*, T. Zhu, X.W. Wang, J.F. Liu and J.Z.H. Zhang*, Fragment Quantum Mechanical Calculation of Proteins and Its Applications. Acc. Chem. Res. 47, 2748 (2014)
S. Hirata*, K. Gilliard, X. He, J.J. Li and O. Sode, Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams. Acc. Chem. Res. 47, 2721 (2014)
X.W. Wang, Y.X. Li, X. He*, S.D. Chen and J.Z.H. Zhang*, Effect of Strong Electric Field on Conformational Integrity of Insulin. J. Phys. Chem. A 118, 8942 (2014)
L.J. Zhang, B. Gao, Z.N. Yuan, X. He, Y.A. Yuan, J.Z.H. Zhang* and D.Z. Wei*, Structure, mechanism, and enantioselectivity shifting of lipase LipK107 with a simple way. Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 1844, 1183, (2014) (Impactor factor=3.733)
S. Hirata*, X. He, M.R. Hermes and S.Y. Willow, Second-order Many-body Perturbation Theory: An Eternal Frontier. J. Phys. Chem. A 118, 655 (2014) [Invited Feature Article]
X. He, S. Ryu and S. Hirata*, Finite-temperature second-order many-body perturbation and Hartree–Fock theories for one-dimensional solids: An application to Peierls and charge-density-wave transitions in conjugated polymers. J. Chem. Phys. 140, 024702 (2014)
X.Y. Jia, X.W. Wang, J.F. Liu, J.Z.H. Zhang, Y. Mei* and X. He*, An Improved Fragment-based Quantum Mechanical Method for Calculation of Electrostatic Solvation Energy of Proteins. J. Chem. Phys. 139, 214104 (2013)
B. Wang, X. He* and K.M. Merz*, Quantum Mechanical Study of Vicinal J Spin-Spin Coupling Constants for the Protein Backbone. J. Chem. Theory Comput. 9, 4653 (2013)
S. Hirata* and X. He, On the Kohn-Luttinger Conundrum.J. Chem. Phys. 138, 204112 (2013)
J.F. Liu, X. He* and J.Z.H. Zhang*, Improving the Scoring of Protein-ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization. J. Chem. Inf. Model. 53, 1306 (2013)
J. Bao, J.F. Liu, X. He* and J.Z.H. Zhang, Computational Study of HIV-1 gp41 NHR trimer: Inhibition Mechanisms of N-Substituted Pyrrole Derivatives and Fragment-Based Virtual Screening. J. Theor. Comput. Chem. 12, 1341001 (2013)
Y.X. Li, Y. Gao, X.Q. Zhang, X.Y. Wang, L.R. Mou, L.L. Duan, X. He*, Y. Mei* and J.Z.H. Zhang*, A Coupled Two-dimensional Main Chain Torsional Potential for Protein Dynamics: Generation and Implementation. J. Mol. Model. 19, 3647 (2013)
X.W. Wang, X. He* and J.Z.H. Zhang*, Predicting Mutation-induced Stark Shifts in the Active Site of a Protein with a Polarized Force Field. J. Phys. Chem. A 117, 6015 (2013)
X.W. Wang, J.F. Liu, J.Z.H. Zhang and X. He*, Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy. J. Phys. Chem. A 117, 7149 (2013)
T. Zhu, J.Z.H. Zhang and X. He*, Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model. J. Chem. Theory Comput. 9, 2104 (2013)
X. He, O. Sode, S. S. Xantheas and S. Hirata*, Second-order Many-body Perturbation Study of Ice Ih. J. Chem. Phys. 137, 204505 (2012)
Y. Mei, X. He, C.G. Ji, D.W. Zhang and J.Z.H. Zhang*, A Fragmentation Approach to Quantum Calculation of Large Molecular Systems. Progress in Chemistry 24, 1058 (2012)
T. Zhu, X. He* and J.Z.H. Zhang, Fragment Density Functional Theory Calculation of NMR Chemical Shift for Proteins with Implicit Solvation. Phys. Chem. Chem. Phys. 14, 7837 (2012)
J. Faver, M. Benson, X. He, B. Roberts, B. Wang, M.S. Marshell, C.D. Sherrill and K.M. Merz*, The Energy Computation Paradox and ab initio Protein Folding. PLoS ONE, 6(4), e18868 (2011)
J. Faver, M. Benson, X. He, B. Roberts, B. Wang, M.S. Marshell, M.R. Kennedy, C.D. Sherrill and K.M. Merz*, Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes. J. Chem. Theory Comput., 7, 790 (2011)
X. He and K.M. Merz*, Divide and Conquer Hartree-Fock Calculations on Proteins. J. Chem. Theory Comput. 6, 405 (2010)
X. He, L. Fusti-Molnar and K.M. Merz*, Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules. J. Phys. Chem. A 113, 10096 (2009)
L. Fusti-Molnar, X. He, B. Wang and K.M. Merz*, Further Analysis and Comparative Study of the Intermolecular Interactions Using Dimers from the S22 Database. J. Chem. Phys. 131, 065102 (2009)
X. He, B. Wang and K.M. Merz*, Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach. J. Phys. Chem. B 113, 10380 (2009)
X. Li, X. He, B. Wang and K.M. Merz*, Conformational Variability of Benzamidinium Based Inhibitoirs. J. Am. Chem. Soc. 131, 7742 (2009)
X. He, L. Fusti-Molnar, G. Cui and K.M. Merz*, The Importance of Dispersion and Electron Correlation in ab initio Protein Folding. J. Phys. Chem. B 113, 5290 (2009)
X. He and J.Z.H. Zhang*, The generalized molecular fractionation with conjugate caps/ molecular mechanics method for direct calculation of protein energy. J. Chem. Phys. 124, 184703 (2006)
X. He, Y. Mei, Y. Xiang, D.W. Zhang and J.Z.H. Zhang*, Quantum Computational Analysis for Drug Resistance of HIV--1 Reverse Transcriptase to Nevirapine through Point Mutations, PROTEINS 61, 423-432 (2005)
X. He and J.Z.H. Zhang*, A New Method for Direct Calculation of Total Energy of Protein, J. Chem. Phys. 122, 031103 (2005).
Y. Mei, X. He, Y. Xiang, D.W. Zhang and J.Z.H. Zhang*, Quantum Study of Mutational Effect in Binding of Efavirenz to HIV-1 RT, PROTEINS 59, 489-495 (2005)
Q. Cui,X. He, M.L. Wang and J.Z.H. Zhang*, Comparison of Quantum and Mixed Quantum-classical Semirigid Vibrating Rotor Target Studies for Isotopic Reactions H(D,T) + CH4 ---> HH(D,T) + CH3, J. Chem. Phys. 119, 9455-9460 (2003)
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