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Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations

Journal of computer-aided molecular design, 2021-05, Vol.35 (5), p.643-656

2021

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Computer-aided diagnosis for identifying and delineating early gastric cancers in magnifying narrow-band imaging

Gastrointestinal endoscopy, 2018-05, Vol.87 (5), p.1339-1344

2018

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SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations

Journal of computer-aided molecular design, 2021, Vol.35 (1), p.117-129

2021

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Reproducing the low-temperature excitation energy transfer dynamics of phycoerythrin 545 light-harvesting complex with a structure-based model Hamiltonian

The Journal of chemical physics, 2020-04, Vol.152 (13), p.135101-135101

2020

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Host Dynamics under General-Purpose Force Fields

Molecules (Basel, Switzerland), 2023-08, Vol.28 (16), p.5940

2023

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Stratified Zinc‐Binding Strategy toward Prolonged Cycling and Flexibility of Aqueous Fibrous Zinc Metal Batteries

Advanced energy materials, 2021-04, Vol.11 (16), p.n/a

2021

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Investigation of the Detailed AMPylated Reaction Mechanism for the Huntingtin Yeast-Interacting Protein E Enzyme HYPE

International journal of molecular sciences, 2021-07, Vol.22 (13), p.6999

2021

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A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Molecules (Basel, Switzerland), 2023-03, Vol.28 (7), p.3124

2023

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Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.800

2023

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Molecular modelling of ionic liquids: General guidelines on fixed-charge force fields for balanced descriptions

Journal of ionic liquids, 2022-12, Vol.2 (2), p.100043, Article 100043

2022

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Anisotropic Short-Wavelength Friedel Oscillation with Adjustable Envelope in Graphene

Communications in theoretical physics, 2015-07, Vol.64 (1), p.108-112

2015

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Directional Plasmon Filtering in a Two-Dimensional Electron Gas Embedded in High-Index Crystallographic Planes

Chinese physics letters, 2014-03, Vol.31 (3), p.133-136

2014

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Anisotropic Intervalley Plasmon Excitations in Graphene

Communications in theoretical physics, 2015-04, Vol.63 (4), p.520-524

陈健许怀哲

2015

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Inhibitory concentration of propofol in combination with dexmedetomidine during microelectrode recording for deep brain stimulator insertion surgeries under general anesthesia

Journal of the Chinese Medical Association, 2020-02, Vol.83 (2), p.188-193

2020

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The Unconventional Transport Properties of Dirac Fermions in Graphyne

Chinese physics letters, 2013-07, Vol.30 (7), p.77305-1-077305-4

2013

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Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein‑I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields

Journal of chemical information and modeling, 2021-01, Vol.61 (1), p.284-297

2021

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A General Picture of Cucurbit[8]uril Host-Guest Binding

Journal of chemical information and modeling, 2021-12, Vol.61 (12), p.6107-6134

2021

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Gap opening and tuning in single-layer graphene with combined electric and magnetic field modulation

Chinese physics B, 2011-04, Vol.20 (4), p.446-455

林鑫王海龙潘晖许怀哲

2011

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Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives

Carbohydrate polymers, 2022-12, Vol.297, p.120050-120050, Article 120050

2022

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Theoretical Study of the Spectral Differences of the Fenna–Matthews–Olson Protein from Different Species and Their Mutants

The journal of physical chemistry. B, 2021-08, Vol.125 (30), p.8313-8324

2021

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Manipulating coupling state and magnetism of Mn-doped ZnO nanocrystals by changing the coordination environment of Mn via hydrogen annealing

Chinese physics B, 2016-01, Vol.25 (1), p.762-769

程岩李文献郝维昌许怀哲徐忠菲郑离荣张静窦士学王天民

2016

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Influence of the Protein Environment on the Electronic Excitation of Chromophores in the Phycoerythrin 545 Light–Harvesting Complex: A Combined MD-QM/MM Method with Polarized Protein–Specific Charge Scheme

The journal of physical chemistry. B, 2019-03, Vol.123 (9), p.2040-2049

2019

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Accurate modelling of pyrrolidinium ionic liquids with charge and vdW scaling

Journal of molecular liquids, 2023-09, Vol.386, p.122541, Article 122541

2023

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Effects of fiber-type on the microstructure and mechanical properties of carbon/carbon composites

New carbon materials, 2015-08, Vol.30 (4), p.364-371

2015

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Enhancement of magnetism of Zn0.95Co0.05O films by p-type Cu+ doping

Progress in natural science, 2011-02, Vol.21 (1), p.31-35

2011

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Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations

Computer-aided diagnosis for identifying and delineating early gastric cancers in magnifying narrow-band imaging

SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations

Reproducing the low-temperature excitation energy transfer dynamics of phycoerythrin 545 light-harvesting complex with a structure-based model Hamiltonian

Host Dynamics under General-Purpose Force Fields

Stratified Zinc‐Binding Strategy toward Prolonged Cycling and Flexibility of Aqueous Fibrous Zinc Metal Batteries

Investigation of the Detailed AMPylated Reaction Mechanism for the Huntingtin Yeast-Interacting Protein E Enzyme HYPE

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient

Molecular modelling of ionic liquids: General guidelines on fixed-charge force fields for balanced descriptions

Anisotropic Short-Wavelength Friedel Oscillation with Adjustable Envelope in Graphene

Directional Plasmon Filtering in a Two-Dimensional Electron Gas Embedded in High-Index Crystallographic Planes

Anisotropic Intervalley Plasmon Excitations in Graphene

Inhibitory concentration of propofol in combination with dexmedetomidine during microelectrode recording for deep brain stimulator insertion surgeries under general anesthesia

The Unconventional Transport Properties of Dirac Fermions in Graphyne

Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein‑I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields

A General Picture of Cucurbit[8]uril Host-Guest Binding

Gap opening and tuning in single-layer graphene with combined electric and magnetic field modulation

Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives

Theoretical Study of the Spectral Differences of the Fenna–Matthews–Olson Protein from Different Species and Their Mutants

Manipulating coupling state and magnetism of Mn-doped ZnO nanocrystals by changing the coordination environment of Mn via hydrogen annealing

Influence of the Protein Environment on the Electronic Excitation of Chromophores in the Phycoerythrin 545 Light–Harvesting Complex: A Combined MD-QM/MM Method with Polarized Protein–Specific Charge Scheme

Accurate modelling of pyrrolidinium ionic liquids with charge and vdW scaling

Effects of fiber-type on the microstructure and mechanical properties of carbon/carbon composites

Enhancement of magnetism of Zn0.95Co0.05O films by p-type Cu+ doping

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