Zhong-Zhi Yang (Zhongzhi Yang)

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 17

Top Topics

Aqueous Solution

Molecular Dynamics

Anaerobic Digestion

Transition Metal

Top Venues

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. B

The journal of physical chemistry. A

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Hong Huang, Dong-Xia Zhao, Jian Zhao, Xin Chen, Cui Liu, Zhong-Zhi Yang
Origin of Enantioselectivity in Engineered Cytochrome c -Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations. The journal of physical chemistry. B 128 (16) (2024)
Hong Huang, Dong-Xia Zhao, Jian Zhao, Xin Chen, Cui Liu, Zhong-Zhi Yang
Origin of Enantioselectivity in Engineered Cytochrome c -Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations. The journal of physical chemistry. B (2024)
Yue Wang, Linlin Liu, Yue Gao, Jiayue Zhao, Cui Liu, Li-Dong Gong, Zhong-Zhi Yang
Development of a QM/MM(ABEEM) method for the deprotonation of neutral and cation radicals in the G-tetrad and GGX(8-oxo-G) tetrad. Physical chemistry chemical physics : PCCP (2023)
Cui Liu, He Jiang, Yue Li, Bing Xue, Yu-Ying Yao, Zhong-Zhi Yang
Development of a QM/MM(ABEEM) method combined with a polarizable force field to investigate the excision reaction mechanism of damaged thymine. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Cui Liu, He Jiang, Yue Li, Bing Xue, Yu-Ying Yao, Zhong-Zhi Yang
Development of a QM/MM(ABEEM) method combined with a polarizable force field to investigate the excision reaction mechanism of damaged thymine. Physical chemistry chemical physics : PCCP (2023)
Jian Zhao, Zun-Wei Zhu, Dong-Xia Zhao, Zhong-Zhi Yang
Atomic charges in molecules defined by molecular real space partition into atomic subspaces. Physical chemistry chemical physics : PCCP (2023)
Cui Liu, He Jiang, Yue Li, Bing Xue, Yu-Ying Yao, Zhong-Zhi Yang
Development of a QM/MM(ABEEM) method combined with a polarizable force field to investigate the excision reaction mechanism of damaged thymine. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Chao Zhang, Dong-Xia Zhao, Yue Feng, Jie Wang, Zhong-Zhi Yang
Energetics and J -coupling constants for Ala, Gly, and Val peptides demonstrated using ABEEM polarizable force field in vacuo and an aqueous solution. Physical chemistry chemical physics : PCCP 24 (7) (2022)
Cui Liu, Yang Ren, Xiao-Qin Gao, Xue Du, Zhong-Zhi Yang
Development of QM/MM (ABEEM polarizable force field) method to simulate the excision reaction mechanism of damaged cytosine. Journal of computational chemistry 43 (32) (2022)
Cui Liu, Change Lv, Yu-Ying Yao, Xue Du, Dong-Xia Zhao, Zhong-Zhi Yang
Water-Mediated Oxidation of Guanine by a Repair Enzyme: Simulation Using the ABEEM Polarizable Force Field. Journal of chemical theory and computation 17 (6) (2021)
Cui Liu, Jian Zhao, Zhong-Zhi Yang, Dong-Xia Zhao
Dividing the Periodic Box into Subdivisions with Their Surroundings to Accelerate Molecular Dynamics Simulation with High Accuracy. Journal of chemical theory and computation 16 (12) (2020)
Chong-Li Zhao, Dong-Xia Zhao, Qian-Ying Jiang, Hai-Xia Zhang, Shenmin Li, Zhong-Zhi Yang
Polarizable TIP7P Water Model with Perturbation Charges Evaluated from ABEEM. The journal of physical chemistry. B 124 (12) (2020)
Dong-Xia Zhao, Jian Zhao, Zhong-Zhi Yang
Partitioning a Molecule into the Atomic Basins and the Resultant Atomic Charges from Quantum Chemical Topology Analysis of the Kohn-Sham Potential. The journal of physical chemistry. A 124 (24) (2020)
Hua Shi, Li-Dong Gong, Cui Liu, Li-Nan Lu, Zhong-Zhi Yang
ABEEM/MM OH- Models for OH-(H2O)n Clusters and Aqueous OH-: Structures, Charge Distributions, and Binding Energies. The journal of physical chemistry. A 124 (28) (2020)
Li-Nan Lu, Cui Liu, Zhong-Zhi Yang
Systematic Parameterization and Simulation of Boronic Acid-β-Lactamase Aqueous Solution in Developing the ABEEMσπ Polarizable Force Field. The journal of physical chemistry. A 124 (41) (2020)
Chong-Li Zhao, Dong-Xia Zhao, Cui-Cui Bei, Xiang-Na Meng, Shenmin Li, Zhong-Zhi Yang
Seven-Site Effective Pair Potential for Simulating Liquid Water. The journal of physical chemistry. B 123 (21) (2019)
Hui Li, Di Wang, Xin Zhao, Li-Nan Lu, Cui Liu, Li-Dong Gong, Dong-Xia Zhao, Zhong-Zhi Yang
Reaction mechanism of NO with hydrolysates of NAMI-A: an MD simulation by combining the QM/MM(ABEEM) with the MD-FEP method. Journal of computational chemistry 40 (10) (2018)