Works matching Molecular Dynamics Simulations

Results: 5000

Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3609-8

By:

Gao, Qi;
Lu, Chao;
Wang, Xiao-Wen;
Zhang, Jun-Wei;
Song, Youtao;
Xue, You-Lin

Publication type:

Article

氧化石墨烯对水泥基材料力学性能的影响及分子动力学模拟.

Published in:

Journal of Guilin University of Technology, 2024, v. 44, n. 3, p. 446, doi. 10.3969/j.issn.1674-9057.2024.03.008

By:

董健苗;
庄佳桥;
赵翠华;
李万金;
邹明璇;
何其

Publication type:

Article

基于多种群差分进化算法的分子动力学聽模拟体系中局部晶体结构识别.

Published in:

Journal of Southeast University / Dongnan Daxue Xuebao, 2022, v. 52, n. 1, p. 189, doi. 10.3969/j.issn.1001-0505.2022.01.024

By:

张作恒;
周蕾蕾;
何思渊;
李艳;
马宝财;
顾宁

Publication type:

Article

基于分子动力学模拟的天然橡胶黏弹性材料力学行为.

Published in:

Journal of Southeast University / Dongnan Daxue Xuebao, 2021, v. 51, n. 3, p. 365, doi. 10.3969/j.issn.1001-0505.2021.03.001

By:

徐业守;
徐赵东;
郭迎庆;
黄兴淮;
戴军;
盖盼盼

Publication type:

Article

Theoretical Investigation of Interaction of Sorbitol Molecules with Alcohol Dehydrogenase in Aqueous Solution Using Molecular Dynamics Simulation.

Published in:

Cell Biochemistry & Biophysics, 2011, v. 59, n. 2, p. 79, doi. 10.1007/s12013-010-9116-x

By:

Bahrami, Homayoon;
Zahedi, Mansour;
Moosavi-Movahedi, Ali;
Azizian, Homa;
Amanlou, Massoud

Publication type:

Article

基于长链疏水单体的新型疏水缔合聚合物的分子动力学模拟.

Published in:

Oilfield Chemistry, 2023, v. 40, n. 2, p. 249, doi. 10.19346/j.cnki.1000-4092.2023.02.010

By:

魏媛;
王梦颖;
魏玲艳;
李毓哲;
刘鹏;
戴姗姗

Publication type:

Article

Formation Mechanism of Ion Channel in Channelrhodopsin-2: Molecular Dynamics Simulation and Steering Molecular Dynamics Simulations.

Published in:

International Journal of Molecular Sciences, 2019, v. 20, n. 15, p. 3780, doi. 10.3390/ijms20153780

By:

Yang, Ting;
Zhang, Wenying;
Cheng, Jie;
Nie, Yanhong;
Xin, Qi;
Yuan, Shuai;
Dou, Yusheng

Publication type:

Article

基于反应分子动力学的超临界多元热流体发生规律及物性变化特征.

Published in:

Journal of Northeast Petroleum University, 2024, v. 48, n. 6, p. 98, doi. 10.3969/j.issn.2095-4107.2024.06.007

By:

杨梦垚;
杨二龙;
戚志林;
严文德;
徐放

Publication type:

Article

基于分子对接和分子动力学模拟技术筛选 SARS-CoV-2 3CL 蛋白酶抑制剂.

Published in:

Journal of Shenyang Pharmaceutical University, 2023, v. 40, n. 8, p. 1069, doi. 10.14066/j.cnki.cn21-1349/r.2021.0072

By:

吉冰洁;
李尚校;
王俭;
边远;
刘浩;
赵勇山

Publication type:

Article

TKX-50/MDNI共晶的分子动力学模拟.

Published in:

Chinese Journal of Explosives & Propellants, 2024, v. 47, n. 2, p. 131, doi. 10.14077/j.issn.1007-7812.202309008

By:

陈泽源;
李晓霞;
曹雪芳;
武睿

Publication type:

Article

纳米连接过程的分子动力学模拟研究进展.

Published in:

China Mechanical Engineering, 2019, v. 30, n. 4, p. 486, doi. 10.3969/j.issn.1004-132X.2019.04.016

By:

李红;
袁俊丽;
栗卓新;
Wolfgang, TILLMANN;
胡安明

Publication type:

Article

Prediction of the Mechanism of Sodium Butyrate against Radiation-Induced Lung Injury in Non-Small Cell Lung Cancer Based on Network Pharmacology and Molecular Dynamic Simulations and Molecular Dynamic Simulations.

Published in:

Frontiers in Oncology, 2022, v. 12, p. 1, doi. 10.3389/fonc.2022.809772

By:

Zhang, Xiao-zhen;
Chen, Mao-jian;
Fan, Ping-ming;
Su, Ting-shi;
Liang, Shi-xiong;
Jiang, Wei

Publication type:

Article

Double Lattice Potential for Molecular Dynamics Simulation of Silicon with Demonstrated Validity.

Published in:

Journal of Materials Science & Engineering (1673-2812), 2022, v. 40, n. 6, p. 974, doi. 10.14136/j.cnki.issn1673-2812.2022.06.009

By:

WEI Chongyang;
ZHANG Hui;
LIU Zhongwu;
ZHONG Xiehun;
JIAO Dongling;
QIU Wanqi;
YU Hongya

Publication type:

Article

三种糖基化中间产物与小牛胸腺 DNA 相互作用的多光谱和分子动力学模拟.

Published in:

Journal of Nanchang University (Natural Science), 2023, v. 47, n. 3, p. 243

By:

吴健妹;
张国文

Publication type:

Article

石墨烯改性沥青界面力学性能的分子动力学模拟.

Published in:

Journal of Functional Materials / Gongneng Cailiao, 2021, v. 52, n. 12, p. 12129, doi. 10.3969/ji.ssn.1001-9731.2021.12.021

By:

周昆;
黄君;
邓雅丹;
黄立新

Publication type:

Article

Mechanisms of isorhamnetin inhibition of osteoclast differentiation: insights from molecular dynamics simulations and in vitro / in vivo experiments.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1551257

By:

Zhou, Yi;
Li, Shaoshuo;
Hong, Bowen;
Wang, Zihan;
Shao, Yang;
Wu, Mao;
Wang, Jianwei

Publication type:

Article

Aromatic Polyamides Density from Molecular Dynamics Simulation.

Published in:

Macromolecular Symposia, 2013, v. 325, n. 1, p. 120, doi. 10.1002/masy.201200036

By:

Santiago García, José Luis;
Bastarrachea, María Isabel Loría;
de Jesús Aguilar Vega, Manuel

Publication type:

Article

The use of chlorogenic acid and its analogues as inhibitors: an investigation of the inhibition of sortase A of Staphylococcus aureus using molecular docking and dynamic simulation.

Published in:

Biotechnology Letters, 2016, v. 38, n. 8, p. 1341, doi. 10.1007/s10529-016-2112-5

By:

Bi, Chongwei;
Wang, Lin;
Niu, Xiaodi;
Cai, Hongjun;
Zhong, Xiaobo;
Deng, Xuming;
Wang, Tiedong;
Wang, Dacheng

Publication type:

Article

基于分子动力学模拟的胶原分子力学特性研究.

Published in:

Chinese Medical Equipment Journal, 2018, n. 3, p. 1, doi. 10.7687/j.issn1003-8868.2018.03.001

By:

葛海斌;
张春秋

Publication type:

Article

Fe Elementinin Kristal ve Camsı Faza Dönüşümünün Hidrostatik Basınç Altında İncelenmesi: Moleküler Dinamik Benzetim Çalışması.

Published in:

Bilecik Seyh Edebali University Journal of Science / Bilecik Şeyh Edebali Üniversitesi Sosyal Bilimler Dergisi, 2021, v. 8, n. 1, p. 65, doi. 10.35193/bseufbd.834839

By:

Kazanç, Sefa;
Canbay, Canan Aksu

Publication type:

Article

Effects of cooling rate on the atomic structure and glass formation process of Co<sub>90</sub> Zr<sub>10</sub> metallic glass investigated by molecular dynamics simulations.

Published in:

Turkish Journal of Physics, 2019, v. 43, n. 1, p. 11, doi. 10.3906/fiz-1802-26

By:

ÇELTEK, Murat;
ŞENGÜL, Sedat

Publication type:

Article

混合工质 R290/R170输运性质的分子动力学模拟.

Published in:

Chemical Engineering (China) / Huaxue Gongcheng, 2025, v. 53, n. 3, p. 51, doi. 10.3969/j.issn.1005-9954.2025.03.009

By:

刘真真;
王超;
张华;
王子龙

Publication type:

Article

Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 3, p. 2128, doi. 10.1080/10406638.2023.2214280

By:

Owen, Aniekan E.;
Chima, Chioma M.;
Ahmad, Iqrar;
Emori, Wilfred;
Agwamba, Ernest C.;
Cheng, Chun-Ru;
Benjamin, Innocent;
Patel, Harun;
Ahuekwe, Eze F.;
Ojong, Mmefone A.;
Ubah, Chioma B.;
Manicum, Amanda-Lee E.;
Louis, Hitler

Publication type:

Article

Experimental Spectroscopic, DFT, Molecular Docking, and Molecular Dynamics Simulation Investigations on m-Phenylenediamine (Monomer and Trimer).

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 10, p. 8599, doi. 10.1080/10406638.2022.2150655

By:

Fatima, Aysha;
Ali, Akram;
Rajan, Ramya;
Verma, Indresh;
Muthu, S.;
Siddiqui, Nazia;
Garg, Pankaj;
Javed, Saleem

Publication type:

Article

An Optimized Strategy for Self-Assembly of Carbon Nanotubes Arrays: From the Perspective of Molecular Dynamics Simulation and Experiments.

Published in:

Integrated Ferroelectrics, 2020, v. 208, n. 1, p. 117, doi. 10.1080/10584587.2020.1728723

By:

Zhang, Jianwei;
Wei, Fengqi;
Cheng, Yang;
Mei, Huanhuan;
Wang, Xuewen

Publication type:

Article

Molecular Dynamics Simulation and Its Application in Carbohydrate Research: A Review.

Published in:

Journal of Chinese Institute of Food Science & Technology / Zhongguo Shipin Xuebao, 2024, v. 24, n. 3, p. 306, doi. 10.16429/j.1009-7848.2024.03.031

By:

Yu Tongtong;
Rao Lei;
Zhao Liang;
Wang Yongtao;
Liao Xiaojun

Publication type:

Article

The Interaction of Polyphenol Flavonoids with β-lactoglobulin: Molecular Docking and Molecular Dynamics Simulation Studies.

Published in:

Journal of Macromolecular Science: Physics, 2012, v. 51, n. 12, p. 2311, doi. 10.1080/00222348.2012.672854

By:

Sahihi, Mehdi;
Heidari-Koholi, Zobeideh;
Bordbar, Abdol-Khalgh

Publication type:

Article

Elucidating the mechanisms underlying Taohong Siwu Decoction in preventing arteriovenous fistula failure: A comprehensive study combining network pharmacology, molecular docking, and dynamic simulation.

Published in:

Journal of Chinese Pharmaceutical Sciences, 2024, v. 33, n. 6, p. 511, doi. 10.5246/jcps.2024.06.038

By:

Shisheng Han;
Yi Wang

Publication type:

Article

Flotation and molecular dynamics simulation of muscovite with mixed anionic/cationic collectors.

Published in:

Physicochemical Problems of Mineral Processing, 2020, v. 56, n. 2, p. 313, doi. 10.37190/ppmp20004

By:

Yang Bai;
Caixia Li;
Hongyun An;
Guoliang Wang;
Xin Zhao;
Jinqi Zhang

Publication type:

Article

Molecular mechanism of Yi-Qi-Yang-Yin-Ye against obesity in rats using network pharmacology, molecular docking, and molecular dynamics simulations.

Published in:

Arabian Journal of Chemistry, 2024, v. 17, n. 1, p. N.PAG, doi. 10.1016/j.arabjc.2023.105390

By:

Sun, Feifei;
Liu, Jinde;
Xu, Jingfei;
Tariq, Ali;
Wu, Yongning;
Li, Lin

Publication type:

Article

Computational screening of potential bromodomain-containing protein 2 inhibitors for blocking SARS-CoV-2 infection through pharmacophore modeling, molecular docking and molecular dynamics simulation.

Published in:

Arabian Journal of Chemistry, 2024, v. 17, n. 1, p. N.PAG, doi. 10.1016/j.arabjc.2023.105365

By:

Xu, Shaohua;
Yuan, Huicheng;
Li, Ling;
Yang, Kai;
Zhao, Liangcun

Publication type:

Article

Effect of sulfate ions on oil detachment from calcite surface: experiments and molecular dynamics simulations.

Published in:

Arabian Journal of Geosciences, 2019, v. 12, n. 9, p. N.PAG, doi. 10.1007/s12517-019-4427-8

By:

Xin, Jing;
Li, Chunlan;
Chai, Rukuan

Publication type:

Article

Nanoindentation response of monocrystalline copper under various tensile pre-deformations via molecular dynamic simulations.

Published in:

Advances in Mechanical Engineering (Sage Publications Inc.), 2018, v. 10, n. 12, p. 1, doi. 10.1177/1687814018816874

By:

Li, Lijia;
Sun, Xingdong;
Guo, Yue;
Zhao, Dan;
Du, Xiancheng;
Zhao, Hongwei;
Ma, Zhichao

Publication type:

Article

Study on Chip Formation Mechanism of Single Crystal Copper Using Molecular Dynamics Simulations.

Published in:

Nanoscale Research Letters, 2022, v. 17, n. 1, p. 1, doi. 10.1186/s11671-022-03731-2

By:

Zhang, Peng;
Li, Xinjian;
Zhang, Jiansheng;
Zhang, Yi;
Huang, Xiaoguang;
Ye, Guigen

Publication type:

Article

Adsorption Patterns of Helium on Carbon and Cellulose Nanotubes: Molecular Dynamics Simulations.

Published in:

NANO (1793-2920), 2017, v. 12, n. 3, p. -1, doi. 10.1142/S1793292017500369

By:

Majidi, Roya;
Taghiyari, Hamid Reza;
Ekhlasi, Mahsa

Publication type:

Article

Frictional Characteristics of Graphene Layers Using Molecular Dynamics Simulation.

Published in:

NANO (1793-2920), 2016, v. 11, n. 9, p. -1, doi. 10.1142/S179329201650096X

By:

Fang, Te-Hua;
Chang, Win-Jin;
Tung, Fu-Yung

Publication type:

Article

Study of Biomolecules Imaging Using Molecular Dynamics Simulations.

Published in:

NANO (1793-2920), 2015, v. 10, n. 7, p. -1, doi. 10.1142/S1793292015500964

By:

Kheirodin, Mohsen;
Pishkenari, Hossein Nejat;
Moosavi, Ali;
Meghdari, Ali

Publication type:

Article

Interfacial interactions between spider silk protein and cellulose studied by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05945-w

By:

Zhao, Tengfei;
Ma, Huaiqin;
Liu, Yuxi;
Chen, Zhenjuan;
Shi, Qingwen;
Ning, Lulu

Publication type:

Article

Proposed molecular mechanism of non-competitive inhibition using molecular dynamics simulations between α-glucosidase enzyme and mangostin compound as antidiabetic.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05934-z

By:

Maulana, Ahmad Fariz;
Maksum, Iman Permana;
Sriwidodo, Sriwidodo;
Rukayadi, Yaya

Publication type:

Article

Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05489-5

By:

Mitra, Debanjan;
Afreen, Shagufta;
Das Mohapatra, Pradeep K.;
Abdalla, Mohnad

Publication type:

Article

Study on the solubilization effect of 7-ethyl-10-hydroxycamptothecin based on molecular docking and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 2, p. 1, doi. 10.1007/s00894-023-05455-1

By:

Wu, Min;
Gao, Feng;
Li, Xiaofang;
Guo, Jun;
Wang, Tegexibaiyin;
Zhang, Feng

Publication type:

Article

Research and study of 2-((4,6 dimethyl pyrimidine-2-yle) thio)-N-phenyl acetamide derivatives as inhibitors of sirtuin 2 protein for the treatment of cancer using QSAR, molecular docking and molecular dynamic simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05288-4

By:

Ilaghi-Hoseini, Sahar;
Garkani-Nejad, Zahra

Publication type:

Article

Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05298-2

By:

Chen, Cong;
Zhou, Xiang-Hui;
Cheng, Wa;
Peng, Yan-Fen;
Yu, Qi-Ming;
Tan, Xiang-Duan

Publication type:

Article

Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05177-w

By:

Lou, Zhaoyang;
Cheng, Chen;
Cui, Yingqi;
Tian, Hao

Publication type:

Article

Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05143-6

By:

Stitou, Mourad;
Toufik, Hamid;
Akabli, Taoufik;
Lamchouri, Fatima

Publication type:

Article

Discovery of novel targets and mechanisms of MEK inhibitor Selumetinib for LGG treatment based on molecular docking and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05132-9

By:

Zhang, Dongdong;
Zhang, Tieying;
Zhu, Jianbo;
Li, Jin

Publication type:

Article

Molecular dynamics simulation of polystyrene copolymer with octyl short-chain branches in toluene.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4339-2

By:

Rasouli, Sajad;
Moghbeli, Mohammad Reza;
Nikkhah, Sousa Javan

Publication type:

Article

Effect of starch/CNT on biodesulfurization using molecular dynamic simulation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 12, p. 1, doi. 10.1007/s00894-019-4236-8

By:

Sabaghian, Soltan;
Rasekh, Behnam;
Yazdian, Fatemeh;
Shekarriz, Marziyeh;
Mansouri, Nabiallah

Publication type:

Article

In silico investigations on the binding efficacy and allosteric mechanism of six different natural product compounds towards PTP1B inhibition through docking and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 9, p. N.PAG, doi. 10.1007/s00894-019-4172-7

By:

SarathKumar, Baskaran;
Lakshmi, Baddireddi Subhadra

Publication type:

Article

Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycin.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3689-5

By:

Kulczycka-Mierzejewska, Katarzyna;
Sadlej, Joanna;
Trylska, Joanna

Publication type:

Article