645 results on '"Cao, Zexing"'
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2. How the strength of proteins interactions affects the phase behavior of protein complexes
3. Coordination dynamics of iron center enables the C–H bond activation: QM/MM insight into the catalysis of hydroxyglutarate synthase (HglS)
4. Molecular-scale insight into selenium isotope fractionation caused by adsorption on Fe (oxyhydr)oxides
5. Interaction mechanism between zein and β-lactoglobulin: Insights from multi-spectroscopy and molecular dynamics simulation methods
6. Subpocket-Based Analysis Approach for the Protein Pocket Dynamics
7. pH-dependent interaction mechanisms between β-lactoglobulin and EGCG: Insights from multi-spectroscopy and molecular dynamics simulation methods
8. Theoretical and experimental perspectives of interaction mechanism between zein and lysozyme
9. THF-Assisted CO2 Reduction Catalyzed by Electride Mg2EP: Insight from DFT Calculations.
10. Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods
11. Mn-corrolazine-based 2D-nanocatalytic material with single Mn atoms for catalytic oxidation of alkane to alcohol
12. Elucidating the Enzymatic Mechanism of Dihydrocoumarin Degradation: Insight into the Functional Evolution of Methyl-Parathion Hydrolase from QM/MM and MM MD Simulations.
13. Elucidating the degradation mechanism of the nerve agent A-234 using various detergents: a theoretical investigation.
14. Narrowband emission from fully-bridged triphenylamine derivatives: insights into effects of structure modification and pressure.
15. Chemical Bonding and Activity of Atomically Dispersed Silicon in Two- and Three-Dimensional Materials
16. Enhancing CO2 Hydrogenation Using a Heterogeneous Bimetal NiAl-Deposited Metal–Organic Framework NU-1000: Insights from First-Principles Calculations.
17. Hydroboration Reduction of CO2 Catalyzed by a Doubly Reduced Arylborane: DFT Insight into Double Active-Site and CO2 Self-Promoting Single Active-Site Mechanisms and Counterion Effects.
18. QM/MM and MM MD Simulations on Enzymatic Degradation of the Nerve Agent VR by Phosphotriesterase
19. Enhancing CO2Hydrogenation Using a Heterogeneous Bimetal NiAl-Deposited Metal–Organic Framework NU-1000: Insights from First-Principles Calculations
20. Construction of ultra-coarse-grained model of protein with a Gō-like potential
21. DFT and TD- DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells
22. How the Conformational Movement of the Substrate Drives the Regioselective C–N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations
23. Selective Oxidation of CH4 to CH3OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N2O and O2: Oxygen Adsorption Energy as an Activity Descriptor
24. Electrolyte Solvation Structure Regulation Promotes Aluminum–Air Batteries to Approach Theoretical Discharge Capacity
25. Formation and Reactivity of NHC-Boryl Radicals: Insight into Substituent Effect from Theoretical Calculations
26. Biodegradation of 2,5-Dihydroxypyridine by 2,5-Dihydroxypyridine Dioxygenase and Its Mutants: Insights into O–O Bond Activation and Flexible Reaction Mechanisms from QM/MM Simulations
27. Electronic and photophysical properties of selected organic boron‐containing molecules: Insight into effects of heteroatom substitution and aggregation
28. Adsorption and Degradation of the G-Type Nerve Agent Soman and Its Simulant Dimethyl 4-Nitrophenylphosphate by Metal-Exchange-Modified MFU-4l Metal–Organic Frameworks
29. Reactivity of Metal Carbene Clusters Pt n CH2 + and PtMCH2 + (M = Cu, Ag, Au, Pt, Rh) Toward O2 and NH3: A Computational Study
30. Unraveling the Catalytic Performance of the Nonprecious Metal Single-Atom-Embedded Graphitic s-Triazine-Based C3N4 for CO2 Hydrogenation
31. Accurate and Efficient Estimation of Lennard–Jones Interactions for Coarse-Grained Particles via a Potential Matching Method
32. Transport Mechanism in the Escherichia coli Ammonia Channel AmtB: A Computational Study
33. Water‐Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations
34. Loop motion and base release in purine-specific nucleoside hydrolase: A molecular dynamics study
35. Selective Oxidation of CH4 to CH3OH by Transition-Metal Single-Atom-Embedded N‑Doped Graphene Catalysts with Oxidants N2O and O2: Oxygen Adsorption Energy as an Activity Descriptor.
36. Electronic and photophysical properties of selected organic boron‐containing molecules: Insight into effects of heteroatom substitution and aggregation.
37. Spectral character of intermediate state in solid-state photoarrangement of α-santonin
38. Hydroboration of CO2 to Methyl Boronate Catalyzed by a Manganese Pincer Complex: Insights into the Reaction Mechanism and Ligand Effect
39. Electron Regulation of Single Indium Atoms at the Active Oxygen Vacancy of In 2 O 3 (110) for Production of Acetic Acid and Acetone through Direct Coupling of CH 4 with CO 2
40. Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations
41. QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity
42. Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study
43. Electronic and magnetic properties of nitrogen-doped finite-size and open-ended zigzag carbon nanotubes
44. Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum‐Air Batteries Close to Theoretical Capacity
45. Rational Design of Main Group Metal-Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for CO2 Hydrogenation to Formic Acid
46. CO2 activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations
47. Adsorption and Decomposition of Sarin on Dry and Wet Cu2O(111) and CuO(111) Surfaces: Insight from First-Principles Calculations
48. DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells
49. RBD spatial orientation of the spike protein and its binding to ACE2: insight into the high infectivity of the SARS-CoV-2 Delta variant from MD simulations.
50. Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
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