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Molecules (Basel, Switzerland)
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August 26, 2023
Host Dynamics under General-Purpose Force Fields
Xiaohui Wang, Zhe Huai, Zhaoxi Sun
Journal of Computer-Aided Molecular Design
|
March 24, 2021
Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations
Zhe Huai, Huaiyu Yang, Zhaoxi Sun
Journal of Chemical Information and Modeling
|
December 14, 2020
Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein-I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields
Zhe Huai, Zhaoxi Shen, Zhaoxi Sun
Journal of Computer-Aided Molecular Design
|
October 10, 2020
SAMPL7 TrimerTrip host-guest binding affinities from extensive alchemical and end-point free energy calculations
Zhe Huai, Huaiyu Yang, Xiao Li, et al.
Journal of Chemical Information and Modeling
|
November 24, 2021
A General Picture of Cucurbit[8]uril Host-Guest Binding
Zhaoxi Sun, Zhe Huai, Qiaole He, et al.
The Journal of Chemical Physics
|
April 10, 2020
Reproducing the low-temperature excitation energy transfer dynamics of phycoerythrin 545 light-harvesting complex with a structure-based model Hamiltonian
Zhengqing Tong, Zhe Huai, Ye Mei, et al.
International Journal of Molecular Sciences
|
July 2, 2021
Investigation of the Detailed AMPylated Reaction Mechanism for the Huntingtin Yeast-Interacting Protein E Enzyme HYPE
Meili Liu, Zhe Huai, Hongwei Tan, et al.
The Journal of Physical Chemistry. B
|
July 27, 2021
Theoretical Study of the Spectral Differences of the Fenna-Matthews-Olson Protein from Different Species and Their Mutants
Zhe Huai, Zhengqing Tong, Ye Mei, et al.
The Journal of Physical Chemistry. B
|
February 15, 2019
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
Zhengqing Tong, Zhe Huai, Ye Mei, et al.
Carbohydrate Polymers
|
October 2, 2022
Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives
Zhaoxi Sun, Lei Zheng, Kai Wang, et al.
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Search research articles
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Showing results (1-10 of 14) with videos related to
Sort By:
Page
of 2
Molecules (Basel, Switzerland)
|
August 26, 2023
Host Dynamics under General-Purpose Force Fields
Xiaohui Wang, Zhe Huai, Zhaoxi Sun
Journal of Computer-Aided Molecular Design
|
March 24, 2021
Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations
Zhe Huai, Huaiyu Yang, Zhaoxi Sun
Journal of Chemical Information and Modeling
|
December 14, 2020
Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein-I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields
Zhe Huai, Zhaoxi Shen, Zhaoxi Sun
Journal of Computer-Aided Molecular Design
|
October 10, 2020
SAMPL7 TrimerTrip host-guest binding affinities from extensive alchemical and end-point free energy calculations
Zhe Huai, Huaiyu Yang, Xiao Li, et al.
Journal of Chemical Information and Modeling
|
November 24, 2021
A General Picture of Cucurbit[8]uril Host-Guest Binding
Zhaoxi Sun, Zhe Huai, Qiaole He, et al.
The Journal of Chemical Physics
|
April 10, 2020
Reproducing the low-temperature excitation energy transfer dynamics of phycoerythrin 545 light-harvesting complex with a structure-based model Hamiltonian
Zhengqing Tong, Zhe Huai, Ye Mei, et al.
International Journal of Molecular Sciences
|
July 2, 2021
Investigation of the Detailed AMPylated Reaction Mechanism for the Huntingtin Yeast-Interacting Protein E Enzyme HYPE
Meili Liu, Zhe Huai, Hongwei Tan, et al.
The Journal of Physical Chemistry. B
|
July 27, 2021
Theoretical Study of the Spectral Differences of the Fenna-Matthews-Olson Protein from Different Species and Their Mutants
Zhe Huai, Zhengqing Tong, Ye Mei, et al.
The Journal of Physical Chemistry. B
|
February 15, 2019
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
Zhengqing Tong, Zhe Huai, Ye Mei, et al.
Carbohydrate Polymers
|
October 2, 2022
Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives
Zhaoxi Sun, Lei Zheng, Kai Wang, et al.
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of 2