刘翠｜辽宁师范大学｜学者主页

2026

生物分子水溶液体系的分子动力学模拟

赵东霞，孙庆焱，刘翠，赵健，宫利东，杨忠志

《化学进展》

2026

Developing the Atom-Bond Electronegativity Equalization Method Polarizable Force Field for Zinc Metalloproteins and Their Simulations

Zhan-Qing Yu, Zuo-Peng Liang, Wan-Qing Wang, Qingyan Sun, Hong Huang, Cui Liu, Dong‐Xia Zhao, Zhong‐Zhi Yang

Journal of Chemical Theory and Computation

DOI

2026

The Multiscale Fragment Method With Cutting the Chemical Bonds of System: MD Simulations of Trypsin Inhibitor Aqueous Solution by ABEEM Polarizable Force Field

Yue Huang, Si‐Dan Jia, Lin Li, Yue Wang, Cui Liu, Zhong‐Zhi Yang

International Journal of Quantum Chemistry

DOI

2025

The ABEEM/MM Calcium Polarizable Force Field: Parameterization and Applications in Aqueous Solutions and Protein Segments

Runqiang Yu, Linan Lu, Linlin Liu, Lei Wang, Jing Zhang, Duanyu Hu, Jian Fei Zhao, Cui Liu, Lidong Gong, Zhong‐Zhi Yang

The Journal of Physical Chemistry B

DOI

2025

ABEEM/MM Magnesium Force Field for Proteins and Aqueous Solutions

Jing Zhang, Linan Lu, Runqiang Yu, Linlin Liu, Lei Wang, Cui Liu, Lidong Gong, Zhong‐Zhi Yang

Interdisciplinary Sciences Computational Life Sciences

DOI

2025

ABEEM Polarizable Force Field for PC Lipids: Parameterization and Molecular Dynamics Simulations

Xiaoyu Wang, Linlin Liu, Peiran Meng, Jian Fei Zhao, Lei Wang, Cui Liu, Lidong Gong, Zhong‐Zhi Yang

Journal of Chemical Theory and Computation

DOI

2025

A novel fluorescent probe with large stokes shift based on naphthalimide and phenanthroline for specific detection of Ag+ and its application in living cells imaging

Chenglu Zhang, Jinghao Guo, Yang Zhang, Cui Liu

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2024

A fluorescent probe for specific dual recognition of Ni2+ and pH

Chenglu Zhang, Yang Zhang, Jinghao Guo, Cui Liu

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2024

Insights Into Guanine Radical Cation Deprotonation Using the Quantum Mechanics and Quantum Mechanics/Molecular Mechanics ( ABEEM ) Methods

Yue Wang, Cui Liu, Lidong Gong, Zhong‐Zhi Yang

International Journal of Quantum Chemistry

DOI

2024

A naphthalimide-based bifunctional fluorescent probe for detecting CN− and alkaline pH and its application in food samples and living cells imaging

Chenglu Zhang, Jing-hao Guo, Yang Zhang, Cui Liu

Microchemical Journal

DOI

2024

Origin of Enantioselectivity in Engineered Cytochrome c-Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations

Hong Huang, Dong‐Xia Zhao, Jian Fei Zhao, Xin Chen, Cui Liu, Zhong‐Zhi Yang

The Journal of Physical Chemistry B

DOI

2024

Two novel fluorescent probes with different fluorescence signals based on phenothiazine for specific detection of ClO− and their applications

Chenglu Zhang, Jing-hao Guo, Yang Zhang, Chang Liu, Chang Liu, Shi-ru Nie, Cui Liu, Cui Liu

Tetrahedron

DOI

2024

A novel near-infrared fluorescence probe for detecting N2H4 and its application in natural environment and biological system

Chenglu Zhang, Chang Liu, Chang Liu, Shi-ru Nie, Yang Zhang, Jing-hao Guo, Cui Liu, Cui Liu

Dyes and Pigments

DOI

2023

“互联网+”时代师范教育双师教学模式的创新探索

邢蓓蓓，刘翠，吴贵芬，邢小蕊，杨现芳

《现代教育技术》，Vol. 33, No. 6

下载原文

2023

A Dual Functional Fluorescent Probe Based on Phenothiazine for Detecting Hg2+ and ClO− and its Applications

Chenglu Zhang, Chang Liu, Chang Liu, Shi-ru Nie, Yang Zhang, Jing-hao Guo, Cui Liu, Cui Liu, Cui Liu

Journal of Fluorescence

DOI

2023

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

Yue Wang, Linlin Liu, Yue Gao, Jiayue Zhao, Cui Liu, Lidong Gong, Zhong‐Zhi Yang

Physical Chemistry Chemical Physics

DOI

2023

A dual functional fluorescent probe based on naphthalimide for detecting Cu2+ and pH and its applications

Chenglu Zhang, Yiming Wang, Xiangling Li, Shiru Nie, Chang Liu, Chang Liu, Yang Zhang, Jinghao Guo, Cui Liu, Cui Liu

Inorganica Chimica Acta

DOI

2022

受损腺嘌呤与氨基酸残基堆积复合物的ABEEM极化力场

刘翠，王洋，郑明杰，尚尉，郑利

《辽宁师范大学学报(自然科学版)》

2022

高校混合式实验教学对学生学习成效与学习体验的影响——以"基础化学"课程为例

邢蓓蓓，刘翠，赵玲玲，范利学

《现代教育技术》，Vol. 32, No. 2

下载原文

2022

Development of a QM/MM(ABEEM) method combined with a polarizable force field to investigate the excision reaction mechanism of damaged thymine

Cui Liu, He Jiang, Yue Li, Bing Xue, Yu-ying Yao, Zhong‐Zhi Yang

Physical Chemistry Chemical Physics

DOI

2022

A simple and efficient fluorescent probe based on 1,8-naphthalimide – Ebselen for selectively detecting H2S in living cells

Chenglu Zhang, Yiming Wang, Xiang‐Ling Li, Chang Liu, Shiru Nie, Yizheng Li, Cui Liu

Tetrahedron Letters

DOI

2022

Development of QM / MM ( ABEEM polarizable force field) method to simulate the excision reaction mechanism of damaged cytosine

Cui Liu, Yang Ren, Xiao‐qin Gao, Xue Du, Zhong‐Zhi Yang

Journal of Computational Chemistry

DOI

2022

A super large Stokes shift ratiometric fluorescent probe for highly selective sensing of ClO− in bio-imaging and real water samples

Chenglu Zhang, Xiangling Li, Yanhua Jiang, Yi-ning Zhang, Yan-xuan Xie, Yuedong Sun, Cui Liu

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2022

A turn-on colorimetric dual-response fluorescent probe for rapid detecting and its application in bio-imaging and real water samples

Chenglu Zhang, Xiangling Li, Yanhua Jiang, Yi-ning Zhang, Yan-xuan Xie, Yi-zheng Li, Cui Liu

Optical Materials

DOI

2022

Refined models of coordination between Al3+/Mg2+ and enzyme in molecular dynamics simulation in terms of ABEEM polarizable force field

Linan Lu, Cui Liu, Zhong‐Zhi Yang, Dong‐Xia Zhao

Journal of Molecular Graphics and Modelling

DOI

2021

A simple and efficient fluorescent probe for rapidly detecting H2S in GBC - SD cells based on 1,8 - naphthalimide - ebselen

Chenglu Zhang, Lu Zhang, Yuqing Li, Zhixuan Ren, Lu Li, Yanpeng Zhang, Yizheng Li, Cui Liu

Journal of Molecular Structure

DOI

2021

Water-Mediated Oxidation of Guanine by a Repair Enzyme: Simulation Using the ABEEM Polarizable Force Field

Cui Liu, Change Lv, Yu-ying Yao, Xue Du, Dong‐Xia Zhao, Zhong‐Zhi Yang

Journal of Chemical Theory and Computation

DOI

2021

Novel Fluorene-based compounds: Investigation on the synthesis, function and fluorescence mechanism

Xin-yue Zhou, Tianqi Hui, Yingying Han, Xin-Tong Huang, Xiaonan Jiang, Cui Liu, Jie Yan

Journal of Molecular Structure

DOI

2020

OH-（H2O）n（n=1～8）团簇的量子化学研究

杨忠志，石华，刘翠

《辽宁师范大学学报(自然科学版)》

2020

Dividing the Periodic Box into Subdivisions with Their Surroundings to Accelerate Molecular Dynamics Simulation with High Accuracy

Cui Liu, Jian Fei Zhao, Zhong‐Zhi Yang, Dong‐Xia Zhao

Journal of Chemical Theory and Computation

DOI

2020

Systematic Parameterization and Simulation of Boronic Acid−β-Lactamase Aqueous Solution in Developing the ABEEMσπ Polarizable Force Field

Linan Lu, Cui Liu, Zhong‐Zhi Yang

The Journal of Physical Chemistry A

DOI

2020

ABEEM/MM OH– Models for OH–(H2O)n Clusters and Aqueous OH–: Structures, Charge Distributions, and Binding Energies

Hua‐Tian Shi, Lidong Gong, Cui Liu, Linan Lu, Zhong‐Zhi Yang

The Journal of Physical Chemistry A

DOI

2019

腺嘌呤与氨基酸残基的极化力场

刘翠，王洋，杜雪，姚玉莹，许炎

《辽宁师范大学学报(自然科学版)》

2019

(Urea)n（n=2～5）内分子间相互作用的理论化学研究

宫利东，郑胜男，卜聪明，刘翠，杨忠志

《辽宁师范大学学报(自然科学版)》

2019

鸟嘌呤与氨基酸残基体系的极化力场

许炎，刘翠，韩成娟，潘明玉，孙照琦，韩冰玉，杨忠志

《高等学校化学学报》

2019

基于学生核心素养提升的中学化学教学设计研究——以“化学反应的快慢”为例

万延岚，薛瑞卿，刘会峦，刘翠，王国明

《天津师范大学学报：基础教育版》，Vol. 20, No. 1

下载原文 DOI

2019

Structure and Phase Behavior of the Confined Water in Graphene Nanocapillaries Studied by ABEEMσπ Polarizable Force Field

Lanlan He, Yan Li, Dong‐Xia Zhao, Ling Dan Yu, Chong-Li Zhao, Linan Lu, Cui Liu, Zhong‐Zhi Yang

The Journal of Physical Chemistry C

DOI

2018

应用ABEEM/MM力场探究Na+与氮-甲基乙酰胺及水的相互作用

潘一鸣，张静，田博，姚菁菁，宫利东，刘翠，杨忠志

《高等学校化学学报》

2018

Reaction mechanism of NO with hydrolysates of NAMI‐A: an MD simulation by combining the QM/MM(ABEEM) with the MD‐FEP method

Hui Li, Di Wang, Xin Zhao, Linan Lu, Cui Liu, Lidong Gong, Dong‐Xia Zhao, Zhong‐Zhi Yang

Journal of Computational Chemistry

DOI

2017

尿素与丙氨酸二肽相互作用的量子化学研究

宫利东，卜聪明，刘翠

《辽宁师范大学学报(自然科学版)》

2017

氨基酸侧链与氧化鸟嘌呤碱基对体系的氢键作用

韩冰玉，李月，刘翠

《高等学校化学学报》

2017

光合释氧机理的ABEEM/MM/MD和BS-DFT理论研究

郭宇，姚远，李慧，赫兰兰，朱尊伟，杨忠志，宫利东，刘翠，赵东霞

《化学学报》

2017

S4-S0转化期水结合至放氧复合体可能机制的理论研究

郭宇，刘瑜，戚娟娟，李慧，赫兰兰，卢丽男，刘翠，宫利东，赵东霞，杨忠志

《化学学报》

2017

立体化阅读材料的设计与开发——以初中化学为例

邢蓓蓓，庄启亚，刘翠，杨现民

《现代教育技术》，Vol. 27, No. 7

下载原文

2017

Theoretical Study on the Mechanism of Photosynthetic Oxygen Evolution by ABEEM/MM/MD and BS-DFT

Yu Guo, Yuan Yao, Hui Li, Lanlan He, Zunwei Zhu, Zhong‐Zhi Yang, Lidong Gong, Cui Liu, Dong‐Xia Zhao

《化学学报》

DOI

2017

Possible Mechanisms of Water Binding to the Oxygen-Evolving Complex during the S4-S0 Transition: A Theoretical Investigation

Yu Guo, Yu Liu, Juanjuan Qi, Hui Li, Lanlan He, Linan Lu, Liu Cui, Lidong Gong, Dong‐Xia Zhao, Zhong‐Zhi Yang

《化学学报》

DOI

2017

Development of the ABEEMσπ Polarization Force Field for Base Pairs with Amino Acid Residue Complexes

Cui Liu, Yue Li, Bing-Yu Han, Lidong Gong, Linan Lu, Zhong‐Zhi Yang, Dong‐Xia Zhao

Journal of Chemical Theory and Computation

DOI

2016

水溶液中氨基酸侧链对G∶C碱基对间氢键影响的理论研究

赵健，都京，刘硕，杨忠志，赵东霞，刘翠

《高等学校化学学报》

2016

发展适合水溶液中氧化鸟嘌呤体系的极化力场

刘翠，贾彩楠，张婧，胡春晓

《辽宁师范大学学报(自然科学版)》

2016

从头算和ABEEMσπ/MM对（CH3OH）n（n=3～12）和[Na（CH3OH）n]+（n=3～6）体系的研究

于泳博，刘翠，宫利东

《高等学校化学学报》

2016

How does ammonia bind to the oxygen-evolving complex in the S 2 state of photosynthetic water oxidation? Theoretical support and implications for the W1 substitution mechanism

Yu Guo, Lanlan He, Dong‐Xia Zhao, Lidong Gong, Cui Liu, Zhong‐Zhi Yang

Physical Chemistry Chemical Physics

DOI

2014

Fapy-G对碱基氢键复合物影响的理论研究

刘翠，张千慧，宫利东，卢丽男，杨忠志

《高等学校化学学报》

2014

7,8-二氢-8-氧鸟嘌呤碱基对的量子化学研究

张千慧，王阳，刘翠，杨忠志

《化学学报》

2014

Search of the conformations of Val-dipeptide and Val-tripeptide by ab initio method and ABEEMσπ polarizable force field

Shuang Xu, Dong‐Xia Zhao, Lidong Gong, Cui Liu, Zhong‐Zhi Yang

Chemical Physics Letters

DOI

2014

Development of ABEEMσπ polarizable force field for oxidized adenine base pairs: investigation of the interaction and mutagenic mechanism

Cui Liu, Yang Wang, Dong‐Xia Zhao, Lidong Gong, Zhong‐Zhi Yang

Theoretical Chemistry Accounts

DOI

2014

Morphological transition difference of linear and cyclic block copolymer with polymer blending in a selective solvent by combining dissipative particle dynamics and all-atom molecular dynamics simulations based on the ABEEM polarizable force field

Linlin Liu, Zhong‐Zhi Yang, Dong‐Xia Zhao, Lidong Gong, Cui Liu

RSC Advances

DOI

2013

ABEEMσπ和OPLS-AA力场对蛋白质GA88/GB88的分子动力学模拟

王晶晶，刘翠，杨忠志

《高等学校化学学报》

2013

Investigation of base pairs containing oxidized guanine using ab initio method and ABEEMσπ polarizable force field

Cui Liu, Yang Wang, Dong‐Xia Zhao, Lidong Gong, Zhong‐Zhi Yang

Journal of Molecular Graphics and Modelling

DOI

2013

Microhydration of alanine in gas phase studied by quantum chemical method and ABEEMσπ/MM fluctuating charge model

Linan Lu, Cui Liu, Lidong Gong

Chemical Research in Chinese Universities

DOI

2012

ABEEMσπ/MM模型对蛋白质GA88/GB88水溶液动力学性质的研究

杨忠志，王晶晶，刘翠

《辽宁师范大学学报(自然科学版)》

2012

The dynamic property investigation of G_A88 and G_B88 aqueous solution by means of ABEEMσπ/MM model

Cui Liu

Journal of Liaoning Normal University

2011

Sr2+和Ba2+水分子体系结构和结合能的从头算和ABEEM/MM研究

刘燕，王芳芳，于春阳，刘翠，宫利东，杨忠志

《物理化学学报》

2011

NH4+（H2O）n（n=1～9）的量子化学和ABEEM/MM的理论研究

赵飞耀，刘翠，宫利东，杨忠志

《化学学报》

2011

Direct evaluation of individual hydrogen bond energy in situ in intra‐ and intermolecular multiple hydrogen bonds system

Cui Liu, Dong‐Xia Zhao, Zhong‐Zhi Yang

Journal of Computational Chemistry

DOI

2011

Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model

Dong‐Xia Zhao, Ling Dan Yu, Lidong Gong, Cui Liu, Zhong‐Zhi Yang

The Journal of Chemical Physics

DOI

2010

鸟嘌呤四链体中Na+的移动

郭慈，刘翠，杨忠志

《物理化学学报》

2010

鸟嘌呤四链体中K+移动路径的预测

王华荣，刘翠，杨忠志

《化学学报》

2010

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

Dong‐Xia Zhao, Cui Liu, Fangfang Wang, Chun-Yang Yu, Lidong Gong, Shubin Liu, Zhong‐Zhi Yang

Journal of Chemical Theory and Computation

DOI

2010

ABEEMσπ FLUCTUATING CHARGE FORCE FIELD APPLIED TO ALANINE DIPEPTIDE AND ALANINE DIPEPTIDE–WATER SYSTEMS

Cui Liu, Dong‐Xia Zhao, Zhong‐Zhi Yang

Journal of Theoretical and Computational Chemistry

DOI

2010

Mobility of Na+ in a G-Quadruplex

Guo Ci, Cui Liu, Zhong‐Zhi Yang

Acta Physico-Chimica Sinica

DOI

2009

应用ABEEMσπ模型快速计算分子静电势

杨忠志，何庆平，刘翠，赵东霞

《辽宁师范大学学报(自然科学版)》

2009

ABEEMσπ/MM模型中静电相互作用能的并行化

杨忠志，张晶，刘翠，刘青昆

《辽宁师范大学学报(自然科学版)》

2009

Reversible folding/unfolding of small a-helix in explicit solvent investigated by ABEEMσπ/MM

Cui Liu, Zhong‐Zhi Yang

Science China Chemistry

DOI

2009

Theoretical Study of N-acetyl-L-alanine-Nʹ-methylamide in Water Clusters

Cui Liu, Dong‐Xia Zhao, Zhong Zhi Yang, Dong‐Qing Wei, Xi-Jun Wang

AIP conference proceedings

DOI

精选作品

期刊论文

生物分子水溶液体系的分子动力学模拟

Developing the Atom-Bond Electronegativity Equalization Method Polarizable Force Field for Zinc Metalloproteins and Their Simulations

The Multiscale Fragment Method With Cutting the Chemical Bonds of System: MD Simulations of Trypsin Inhibitor Aqueous Solution by ABEEM Polarizable Force Field

The ABEEM/MM Calcium Polarizable Force Field: Parameterization and Applications in Aqueous Solutions and Protein Segments

ABEEM/MM Magnesium Force Field for Proteins and Aqueous Solutions

ABEEM Polarizable Force Field for PC Lipids: Parameterization and Molecular Dynamics Simulations

A novel fluorescent probe with large stokes shift based on naphthalimide and phenanthroline for specific detection of Ag+ and its application in living cells imaging

A fluorescent probe for specific dual recognition of Ni2+ and pH

Insights Into Guanine Radical Cation Deprotonation Using the Quantum Mechanics and Quantum Mechanics/Molecular Mechanics ( ABEEM ) Methods

A naphthalimide-based bifunctional fluorescent probe for detecting CN− and alkaline pH and its application in food samples and living cells imaging

Origin of Enantioselectivity in Engineered Cytochrome c-Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations

Two novel fluorescent probes with different fluorescence signals based on phenothiazine for specific detection of ClO− and their applications

A novel near-infrared fluorescence probe for detecting N2H4 and its application in natural environment and biological system

“互联网+”时代师范教育双师教学模式的创新探索

A Dual Functional Fluorescent Probe Based on Phenothiazine for Detecting Hg2+ and ClO− and its Applications

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

A dual functional fluorescent probe based on naphthalimide for detecting Cu2+ and pH and its applications

受损腺嘌呤与氨基酸残基堆积复合物的ABEEM极化力场

高校混合式实验教学对学生学习成效与学习体验的影响——以"基础化学"课程为例

Development of a QM/MM(ABEEM) method combined with a polarizable force field to investigate the excision reaction mechanism of damaged thymine

A simple and efficient fluorescent probe based on 1,8-naphthalimide – Ebselen for selectively detecting H2S in living cells

Development of QM / MM ( ABEEM polarizable force field) method to simulate the excision reaction mechanism of damaged cytosine

A super large Stokes shift ratiometric fluorescent probe for highly selective sensing of ClO− in bio-imaging and real water samples

A turn-on colorimetric dual-response fluorescent probe for rapid detecting and its application in bio-imaging and real water samples

Refined models of coordination between Al3+/Mg2+ and enzyme in molecular dynamics simulation in terms of ABEEM polarizable force field

A simple and efficient fluorescent probe for rapidly detecting H2S in GBC - SD cells based on 1,8 - naphthalimide - ebselen

Water-Mediated Oxidation of Guanine by a Repair Enzyme: Simulation Using the ABEEM Polarizable Force Field

Novel Fluorene-based compounds: Investigation on the synthesis, function and fluorescence mechanism

OH-（H2O）n（n=1～8）团簇的量子化学研究

Dividing the Periodic Box into Subdivisions with Their Surroundings to Accelerate Molecular Dynamics Simulation with High Accuracy

Systematic Parameterization and Simulation of Boronic Acid−β-Lactamase Aqueous Solution in Developing the ABEEMσπ Polarizable Force Field

ABEEM/MM OH– Models for OH–(H2O)n Clusters and Aqueous OH–: Structures, Charge Distributions, and Binding Energies

腺嘌呤与氨基酸残基的极化力场

(Urea)n（n=2～5）内分子间相互作用的理论化学研究

鸟嘌呤与氨基酸残基体系的极化力场

基于学生核心素养提升的中学化学教学设计研究——以“化学反应的快慢”为例

Structure and Phase Behavior of the Confined Water in Graphene Nanocapillaries Studied by ABEEMσπ Polarizable Force Field

应用ABEEM/MM力场探究Na+与氮-甲基乙酰胺及水的相互作用

Reaction mechanism of NO with hydrolysates of NAMI‐A: an MD simulation by combining the QM/MM(ABEEM) with the MD‐FEP method

尿素与丙氨酸二肽相互作用的量子化学研究

氨基酸侧链与氧化鸟嘌呤碱基对体系的氢键作用

光合释氧机理的ABEEM/MM/MD和BS-DFT理论研究

S4-S0转化期水结合至放氧复合体可能机制的理论研究

立体化阅读材料的设计与开发——以初中化学为例

Theoretical Study on the Mechanism of Photosynthetic Oxygen Evolution by ABEEM/MM/MD and BS-DFT

Possible Mechanisms of Water Binding to the Oxygen-Evolving Complex during the S4-S0 Transition: A Theoretical Investigation

Development of the ABEEMσπ Polarization Force Field for Base Pairs with Amino Acid Residue Complexes

水溶液中氨基酸侧链对G∶C碱基对间氢键影响的理论研究

发展适合水溶液中氧化鸟嘌呤体系的极化力场

从头算和ABEEMσπ/MM对（CH3OH）n（n=3～12）和[Na（CH3OH）n]+（n=3～6）体系的研究

How does ammonia bind to the oxygen-evolving complex in the S 2 state of photosynthetic water oxidation? Theoretical support and implications for the W1 substitution mechanism

Fapy-G对碱基氢键复合物影响的理论研究

7,8-二氢-8-氧鸟嘌呤碱基对的量子化学研究

Search of the conformations of Val-dipeptide and Val-tripeptide by ab initio method and ABEEMσπ polarizable force field

Development of ABEEMσπ polarizable force field for oxidized adenine base pairs: investigation of the interaction and mutagenic mechanism

Morphological transition difference of linear and cyclic block copolymer with polymer blending in a selective solvent by combining dissipative particle dynamics and all-atom molecular dynamics simulations based on the ABEEM polarizable force field

ABEEMσπ和OPLS-AA力场对蛋白质GA88/GB88的分子动力学模拟

Investigation of base pairs containing oxidized guanine using ab initio method and ABEEMσπ polarizable force field

Microhydration of alanine in gas phase studied by quantum chemical method and ABEEMσπ/MM fluctuating charge model

ABEEMσπ/MM模型对蛋白质GA88/GB88水溶液动力学性质的研究

The dynamic property investigation of G_A88 and G_B88 aqueous solution by means of ABEEMσπ/MM model

Sr2+和Ba2+水分子体系结构和结合能的从头算和ABEEM/MM研究

NH4+（H2O）n（n=1～9）的量子化学和ABEEM/MM的理论研究

Direct evaluation of individual hydrogen bond energy in situ in intra‐ and intermolecular multiple hydrogen bonds system

Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model

鸟嘌呤四链体中Na+的移动

鸟嘌呤四链体中K+移动路径的预测

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

ABEEMσπ FLUCTUATING CHARGE FORCE FIELD APPLIED TO ALANINE DIPEPTIDE AND ALANINE DIPEPTIDE–WATER SYSTEMS

Mobility of Na+ in a G-Quadruplex

应用ABEEMσπ模型快速计算分子静电势

ABEEMσπ/MM模型中静电相互作用能的并行化

Reversible folding/unfolding of small a-helix in explicit solvent investigated by ABEEMσπ/MM

Theoretical Study of N-acetyl-L-alanine-Nʹ-methylamide in Water Clusters

预印本

Investigation of plasmonic enhanced solar photothermal effect of Au NR@PVDF micro/nano-film