宫利东｜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

Structural Evolution of Hydrated Alkaline-Earth Metal Ion Clusters via Molecular Face Theory with Kohn–Sham One-Electron Potential

Runqiang Yu, Mingyang Sun, J Zhang, Xinmeng Liu, Yuanfeng Zhu, Jian Fei Zhao, Dong‐Xia Zhao, Lidong Gong, Zhong‐Zhi Yang

ACS Omega

DOI

2026

Capturing Carbohydrate Conformations and Hydration Interactions with a Polarizable Bond Dipole Potential

Meng-Yao Bai, Xiao-Han Zheng, Shan-Shan Gao, Xiao-Nan Jiang, Jiayi Zhu, Qiang Hao, Lidong Gong, Lei Wang, Chang-Sheng Wang

Molecules

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

Intelligent Algorithm-guided Parameter Learning for the ABEEM Model

Peiran Meng, Zhuo You, Kaixuan Guo, Chun-Yang Yu, Lidong Gong, Zhong‐Zhi Yang

Chemical Research in Chinese Universities

DOI

2025

A polarizable bond dipole model for rapid and accurate prediction of the intermolecular interaction strength of sugar-water systems

Meng-Yao Bai, Shanshan Gao, Lei Wang, Xin-Ying Jiang, Zhe-Meng Wang, Qiang Hao, Lidong Gong, Chang‐Sheng Wang

Chemical Physics Letters

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

2023

发展尿素与丙氨酸二肽相互作用的ABEEM/MM可极化力场

胡端羽，刘林林，宫利东，杨忠志

Journal of Molecular Science

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

RNA Folding Based on 5 Beads Model and Multiscale Simulation

Dinglin Zhang, Lidong Gong, Junben Weng, Yan Li, Anhui Wang, Guohui Li

Interdisciplinary Sciences Computational Life Sciences

DOI

2022

Recent Development and Applications of the ABEEM/MM Polarizable Force Field

Jing Zhang, Lidong Gong, Zhong‐Zhi Yang

Journal of Computational Biophysics and Chemistry

DOI

2022

Ribonucleic Acid Folding Prediction Based on Iterative Multiscale Simulation

Dinglin Zhang, Yan Li, Qinglu Zhong, Anhui Wang, Junben Weng, Lidong Gong, Guohui Li

The Journal of Physical Chemistry Letters

DOI

2020

磷脂分子POPE的浮动电荷分子力场

宫利东，赵力傧，田博，杨忠志

《辽宁师范大学学报(自然科学版)》

2020

Open and Closed Structures of a Barium-Blocked Potassium Channel

Ahmed Rohaim, Lidong Gong, Jing Li, Huan Rui, Lydia Blachowicz, Benoı̂t Roux

Journal of Molecular Biology

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

2020

Barium blockade of the KcsA channel in open and closed conformation datasets

Ahmed Rohaim, Lidong Gong, Jing Li, Huan Rui, Lydia Blachowicz, Benoı̂t Roux

Data in Brief

DOI

2020

The Open and Closed Structure of a Barium-Blocked Potassium Channel

Ahmed Rohaim, Lidong Gong, Jing Li, Lydia Blachowicz, Benoı̂t Roux

Biophysical Journal

DOI

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)》

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

2018

A Structural and Computational Study of Barium Blockade in the KcsA Channel

Ahmed Rohaim, Lidong Gong, Jing Li, Huan Rui, Benoı̂t Roux

Biophysical Journal

DOI

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

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

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

2017

The open-cubane oxo–oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O–O bond formation in the S 4 state

Yu Guo, Hui Li, Lanlan He, Dong‐Xia Zhao, Lidong Gong, Zhong‐Zhi Yang

Physical Chemistry Chemical Physics

DOI

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

Theoretical reflections on the structural polymorphism of the oxygen-evolving complex in the S2 state and the correlations to substrate water exchange and water oxidation mechanism in photosynthesis

Yu Guo, Hui Li, Lanlan He, Dong‐Xia Zhao, Lidong Gong, Zhong‐Zhi Yang

Biochimica et Biophysica Acta (BBA) - Bioenergetics

DOI

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

尿素与甘氨酸二肽相互作用的量子化学研究

宫利东，张慧，郝争争

《辽宁师范大学学报(自然科学版)》

2016

应用从头计算和ABEEMσπ极化力场方法对MLn（M=Na+/K+;L=NMA,H2O;n=1～6）的研究

宫利东，任伟贺，张樱露，李伟波，杨忠志

《中国科学:化学》

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

2015

M（CH3OH）1～4(M=Be2+/Mg2+/Ca2+)团簇的量子化学研究

宫利东，寇英杰，黄香溢，潘一鸣，张霖，刘翠，杨忠志

《北华大学学报(自然科学版)》

2015

Li+/Be2+与DNA碱基和水相互作用的量子化学研究

宫利东，王影，于泳博，张丹，杨忠志

《北华大学学报(自然科学版)》

2015

Li+/Be2+与NMA相互作用的理论研究

宫利东，李伟波，任伟贺，向靓，姚菁菁

《辽宁师范大学学报(自然科学版)》

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

水合锌（Ⅱ）团簇Zn2+（H2O）n（n=10～12）的理论化学研究

宫利东，宋洋

《北华大学学报(自然科学版)》

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

Mg2+/Ca2+与DNA碱基和水相互作用的量子化学研究

宫利东，王丽

《辽宁师范大学学报(自然科学版)》

2013

氯化氢与乙烯加成反应中化学键动态转变的图像

丁艳丽，宫利东，母继荣

《山东大学学报(理学版)》

2013

ABEEM浮动电荷分子力场在含离子体系中的发展和应用

宫利东

《中国科学:化学》

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

GPU加速分子动力学模拟中的电荷分布计算

张德好，刘青昆，宫利东

《计算机应用与软件》

2012

水合锌(Ⅱ)离子团簇的量子化学研究

宫利东，杨夕秒，杨忠志

《辽宁师范大学学报(自然科学版)》

2012

F-+CH3Cl→CH3F+Cl-反应过程中的分子形貌变化（英文）

张明波，宫利东

《物理化学学报》

2012

应用ABEEM/MM研究Al(Ⅲ)离子水分子体系

彭楠，宫利东

《当代化工》

2012

水合碱金属离子Na+（H2O）n和K+（H2O）n（n=1～6）体系电荷分布的理论研究

宫利东，张娜，刘翠，杨忠志

《北华大学学报(自然科学版)》

2012

基于MPI+CUDA环境的静电相互作用能并行求解

刘青昆，马名威，杨荣杰，宫利东

《计算机应用与软件》

2012

Theoretical Study of Nucleophilic Identity Substitution Reactions at Nitrogen, Silicon and Phosphorus versus Carbon: Reaction Pathways, Energy Barrier, Inversion and Retention Mechanisms

Yanli Ding, Ji‐Rong Mu, Lidong Gong

Journal of the Chinese Chemical Society

DOI

2012

Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems

Lidong Gong

Science China Chemistry

DOI

2012

Mg2+/Ca2+ binding to DNA bases: a quantum chemical method and ABEEMσπ/MM fluctuating charge model study

Chun-Yang Yu, Yang Yu, Lidong Gong, Zhong‐Zhi Yang

Theoretical Chemistry Accounts

DOI

2011

碱金属离子在汞金属界面吸附作用的量子化学研究

于洋，于春阳，宫利东

《北华大学学报(自然科学版)》

2011

多核并行技术在分子动力学模拟中的应用

刘青昆，滕人达，刘凤，宫利东，张建强

《计算机工程与设计》

2011

水合碱金属离子团簇Rb+（H2O）n和Cs+（H2O）n的量子化学研究

宫利东，龚海丹

《辽宁师范大学学报(自然科学版)》

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

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

Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics

Chun-Yang Yu, Lidong Gong, Zhong‐Zhi Yang

Frontiers of Chemistry in China

DOI

2011

Dynamic changing features of the molecular face for interaction of a rare gas atom with a hydrogen molecule

Yanli Ding, En‐Bo Li, Lidong Gong

International Journal of Quantum 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

铝离子水分子团簇Al3+（H2O）n（n=1～6）性质的理论研究

宫利东，刘燕，杨忠志

《辽宁师范大学学报(自然科学版)》

2010

Investigation of the molecular surface area and volume: Defined and calculated by the molecular face theory

Lidong Gong, Zhong‐Zhi Yang

Journal of Computational Chemistry

DOI

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

Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model

Shu-Ling Chen, Dong‐Xia Zhao, Lidong Gong, Zhong‐Zhi Yang

Theoretical Chemistry Accounts

DOI

2009

分子ABEEM电荷分布的图形表示

杨忠志，李洋，宫利东，赵东霞

《高等学校化学学报》

2009

水合氢离子团簇从头算和ABEEM/MM的理论研究

杨忠志，孟祥凤，赵东霞，宫利东

《化学学报》

2009

Cholesky分解并行算法的性能评测

刘青昆，聂晓娜，马丽，宫利东

《辽宁师范大学学报(自然科学版)》

2009

稠杂环化合物ABEEM参数的拟合及简单应用

宫利东，邹惠园，杨忠志

《辽宁师范大学学报(自然科学版)》

2009

Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment

Fangfang Wang, Dong‐Xia Zhao, Lidong Gong

Theoretical Chemistry Accounts

DOI

2009

Studies on the torsions of nucleic acids using ABEEMσπ/MM method

Fangfang Wang, Lidong Gong, Dong‐Xia Zhao

Journal of Molecular Structure THEOCHEM

DOI

2009

STUDIES ON NUCLEOPHILIC SUBSTITUTION REACTIONS AT CARBON ( SN2(C) ) AND SILICON ( SN2(Si) ) IN TERMS OF AB INITIO, POTENTIAL, ACTING ON AN ELECTRON IN A MOLECULE AND MOLECULAR FACE THEORY

Yanli Ding, Lidong Gong, Dong‐Xia Zhao, Mingbo Zhang, Zhong‐Zhi Yang

Journal of Theoretical and Computational Chemistry

DOI

2008

小分子配位对血红素活性影响的原子-键电负性均衡方法研究

崔宝秋，赵东霞，宫利东

《化学学报》

2008

微过氧化物酶水溶液的ABEEM/MM动力学模拟

崔宝秋，宫利东，赵东霞

《物理化学学报》

2008

应用ABEEM/MM方法研究尿素与缬氨酸二肽间的相互作用

赵丹，宫利东，邢永恒

《北华大学学报(自然科学版)》

2008

ABEEM/MM浮动电荷力场应用于血红素结构的研究

崔宝秋，管清梅，宫利东，赵东霞，杨忠志

《高等学校化学学报》

2008

应用分子形貌理论研究类SN2反应

杨忠志，闵芳，赵东霞，宫利东，丁艳丽

《高等学校化学学报》

2008

并行程序实现ABEEM σπ模型电荷分布计算

杨忠志，刘娇，宫利东，刘青昆，马丽

《辽宁师范大学学报(自然科学版)》

2008

应用ABEEM σπ模型研究含氮杂环化合物的电荷分布

宫利东，徐燕

《辽宁师范大学学报(自然科学版)》

2008

Insight into Mechanism of Formation of C8 Adducts in Carcinogenic Reactions of Arylnitrenium Ions with Purine Nucleosides

Zhong‐Zhi Yang, Shifei Qi, Dong‐Xia Zhao, Lidong Gong

The Journal of Physical Chemistry B

DOI

2008

Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM

Xin Li, Lidong Gong, Zhong‐Zhi Yang

Science China Chemistry

DOI

2005

The Relations of Bond Length and Force Constant with the Potential Acting on an Electron in a Molecule

Dong‐Xia Zhao, Lidong Gong, Zhong‐Zhi Yang

The Journal of Physical Chemistry A

DOI

2005

Theory on the molecular characteristic contour (II) ——Molecular intrinsic characteristic contours of several typical organic molecules

Lidong Gong

Science China Chemistry

DOI

2004

关于分子特征形状的理论——Ⅱ.几个典型有机分子的内禀特征轮廓

宫利东，赵东霞，杨忠志

《中国科学:化学》

2004

Method and algorithm of obtaining the molecular intrinsic characteristic contours (MICCs) of organic molecules

Zhong‐Zhi Yang, Lidong Gong, Dong‐Xia Zhao, Mingbo Zhang

Journal of Computational Chemistry

DOI

2003

The molecular intrinsic characteristic contours (MICCs) of some small organic molecules

Lidong Gong, Dong‐Xia Zhao, Zhong‐Zhi Yang

Journal of Molecular Structure THEOCHEM

DOI

2003

Molecular intrinsic characteristic contours of small organic molecules containing oxygen atom

Lidong Gong, Dong‐Xia Zhao, Zhong‐Zhi Yang

Chinese Science Bulletin

DOI

2000

小分子的内禀特征轮廊

杨忠志，赵东霞，宫利东

《辽宁师范大学学报(自然科学版)》

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

Structural Evolution of Hydrated Alkaline-Earth Metal Ion Clusters via Molecular Face Theory with Kohn–Sham One-Electron Potential

Capturing Carbohydrate Conformations and Hydration Interactions with a Polarizable Bond Dipole Potential

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

Intelligent Algorithm-guided Parameter Learning for the ABEEM Model

A polarizable bond dipole model for rapid and accurate prediction of the intermolecular interaction strength of sugar-water systems

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

发展尿素与丙氨酸二肽相互作用的ABEEM/MM可极化力场

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

RNA Folding Based on 5 Beads Model and Multiscale Simulation

Recent Development and Applications of the ABEEM/MM Polarizable Force Field

Ribonucleic Acid Folding Prediction Based on Iterative Multiscale Simulation

磷脂分子POPE的浮动电荷分子力场

Open and Closed Structures of a Barium-Blocked Potassium Channel

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

Barium blockade of the KcsA channel in open and closed conformation datasets

The Open and Closed Structure of a Barium-Blocked Potassium Channel

(Urea)n（n=2～5）内分子间相互作用的理论化学研究

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

A Structural and Computational Study of Barium Blockade in the KcsA Channel

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

尿素与丙氨酸二肽相互作用的量子化学研究

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

The open-cubane oxo–oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O–O bond formation in the S 4 state

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

Theoretical reflections on the structural polymorphism of the oxygen-evolving complex in the S2 state and the correlations to substrate water exchange and water oxidation mechanism in photosynthesis

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

尿素与甘氨酸二肽相互作用的量子化学研究

应用从头计算和ABEEMσπ极化力场方法对MLn（M=Na+/K+;L=NMA,H2O;n=1～6）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

M（CH3OH）1～4(M=Be2+/Mg2+/Ca2+)团簇的量子化学研究

Li+/Be2+与DNA碱基和水相互作用的量子化学研究

Li+/Be2+与NMA相互作用的理论研究

Fapy-G对碱基氢键复合物影响的理论研究

水合锌（Ⅱ）团簇Zn2+（H2O）n（n=10～12）的理论化学研究

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

Mg2+/Ca2+与DNA碱基和水相互作用的量子化学研究

氯化氢与乙烯加成反应中化学键动态转变的图像

ABEEM浮动电荷分子力场在含离子体系中的发展和应用

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

GPU加速分子动力学模拟中的电荷分布计算

水合锌(Ⅱ)离子团簇的量子化学研究

F-+CH3Cl→CH3F+Cl-反应过程中的分子形貌变化（英文）

应用ABEEM/MM研究Al(Ⅲ)离子水分子体系

水合碱金属离子Na+（H2O）n和K+（H2O）n（n=1～6）体系电荷分布的理论研究

基于MPI+CUDA环境的静电相互作用能并行求解

Theoretical Study of Nucleophilic Identity Substitution Reactions at Nitrogen, Silicon and Phosphorus versus Carbon: Reaction Pathways, Energy Barrier, Inversion and Retention Mechanisms

Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems

Mg2+/Ca2+ binding to DNA bases: a quantum chemical method and ABEEMσπ/MM fluctuating charge model study

碱金属离子在汞金属界面吸附作用的量子化学研究

多核并行技术在分子动力学模拟中的应用

水合碱金属离子团簇Rb+（H2O）n和Cs+（H2O）n的量子化学研究

NH4+（H2O）n（n=1～9）的量子化学和ABEEM/MM的理论研究

Sr2+和Ba2+水分子体系结构和结合能的从头算和ABEEM/MM研究

Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics

Dynamic changing features of the molecular face for interaction of a rare gas atom with a hydrogen molecule

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

铝离子水分子团簇Al3+（H2O）n（n=1～6）性质的理论研究

Investigation of the molecular surface area and volume: Defined and calculated by the molecular face theory

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

Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model

分子ABEEM电荷分布的图形表示

水合氢离子团簇从头算和ABEEM/MM的理论研究

Cholesky分解并行算法的性能评测

稠杂环化合物ABEEM参数的拟合及简单应用

Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment

Studies on the torsions of nucleic acids using ABEEMσπ/MM method

STUDIES ON NUCLEOPHILIC SUBSTITUTION REACTIONS AT CARBON ( SN2(C) ) AND SILICON ( SN2(Si) ) IN TERMS OF AB INITIO, POTENTIAL, ACTING ON AN ELECTRON IN A MOLECULE AND MOLECULAR FACE THEORY

小分子配位对血红素活性影响的原子-键电负性均衡方法研究

微过氧化物酶水溶液的ABEEM/MM动力学模拟