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

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

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

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

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

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

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

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

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

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

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

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

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

Preparation and molecular dynamics simulation of natural rubber thermal conductive composites reinforced with boron nitride modified by a hyperbranched coupling agent.

Published in:

Polymer Composites, 2025, v. 46, n. 10, p. 9115, doi. 10.1002/pc.29544

By:

Qin, Zhengying;
Wang, Linquan;
Lin, Xinfeng;
Huang, Lifeng;
Wang, Zhen;
Li, Zhenlu;
Li, Ziwei;
Lu, Shaorong

Publication type:

Article

New insight into dynamic mechanical relaxation in N-butyl-N-(2-nitroxy-ethyl) nitramine plasticized nitrocellulose through molecular dynamic simulations.

Published in:

Cellulose, 2022, v. 29, n. 3, p. 1307, doi. 10.1007/s10570-021-04374-9

By:

Qi, Xiaofei;
Yan, Ning;
Li, Hongyan;
Zhao, Yu;
Liu, Peijin;
Yan, Qilong

Publication type:

Article

Network pharmacology, molecular docking, molecular dynamics simulation, and experiment verification analysis to reveal the action mechanism of RenShen Guipi Wan in the treatment of anemia.

Published in:

Biotechnology Letters, 2025, v. 47, n. 3, p. 1, doi. 10.1007/s10529-025-03580-w

By:

Qu, Tingli;
Zhang, Nan;
Li, Chen;
Liu, Xuyuan;
Yun, Keming;
An, Quan

Publication type:

Article

Molecular Dynamics Simulation Study of Stabilizer Association with the Val122Ile Transthyretin Variant.

Published in:

Biophysica, 2025, v. 5, n. 2, p. 16, doi. 10.3390/biophysica5020016

By:

Morris, Kevin;
DeSalvo, John;
Deanparvar, Iman;
Schneider, Lucus;
Leach, Kaleigh;
George Jr., Matthew;
Fang, Yayin

Publication type:

Article

Analysis of Molecular Docking and Dynamics Simulation of Mahogany (Swietenia macrophylla King) Compounds Against the PLpro Enzyme SARS-COV-2.

Published in:

Pharmacy & Pharmaceutical Sciences Journal / Jurnal Farmasi Dan Ilmu Kefarmasian Indonesia, 2023, v. 10, n. 3, p. 347, doi. 10.20473/jfiki.v10i32023.347-359

By:

Fadil Amrulloh, Lalu Sanik Wahyu;
Harmastuti, Nuraini;
Prasetiyo, Andri;
Herowati, Rina

Publication type:

Article

Molecular Design and Dynamic Simulations of Some Novel Antioxidant Lubricant Additives.

Published in:

Journal of Chemical & Petroleum Engineering, 2021, v. 55, n. 1, p. 53, doi. 10.22059/JCHPE.2020.282070.1279

By:

Abdulfatai, Usman;
Uzairu, Adamu;
Uba, Sani;
Gideon, Adamu Shallangwa

Publication type:

Article

Studies on N-(6-Indazolyl) benzenesulfonamide Derivatives as Potential Anticancer Agents: Integrating Synthesis, In silico Docking, and Molecular Dynamics Simulations.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 7, p. 939, doi. 10.1142/S2737416524500212

By:

Yadav, Mithlesh;
Bhatia, Meenakshi;
Mali, Suraj N.;
Kumar, Sunil;
Mathew, Bijo;
Kapoor, Archana

Publication type:

Article

MOLECULAR DYNAMICS SIMULATIONS OF THE PROLINE AND HYDROXYPROLINE OF COLLAGEN.

Published in:

Multidiszciplináris Tudományok, 2024, v. 14, n. 1, p. 71, doi. 10.35925/j.multi.2024.1.7

By:

Alkanakri, Nesreen;
Owen, Michael C.

Publication type:

Article

Al 液诱导凝固过程的分子动力学模拟.

Published in:

Journal of Shanghai University / Shanghai Daxue Xuebao, 2020, v. 26, n. 2, p. 216, doi. 10.12066/j.issn.1007-2861.2038

By:

余熔刚;
赖琴梅;
汪昊;
吴永全

Publication type:

Article

分子动力学模拟与热稳定性实验相结合分析乙酰氨基葡萄糖与脂肪酶的相互作用机制.

Published in:

Modern Food Science & Technology, 2022, v. 38, n. 3, p. 74, doi. 10.13982/j.mfst.1673-9078.2022.3.0492

By:

郑敦锦;
沈锐锋;
何康平;
罗佳伟;
陈胤熹;
黄嘉惠;
余洁婷;
郑少鹏;
古伟明;
曹诗林

Publication type:

Article

分子动力学方法在金属材料动态响应研究中的应用.

Published in:

Chinese Journal of High Pressure Physics, 2019, v. 33, n. 3, p. 1, doi. 10.11858/gywlxb.20190750

By:

邓小良;
李博;
汤观晴;
祝文军

Publication type:

Article

Tribochemistry: A Review of Reactive Molecular Dynamics Simulations.

Published in:

Lubricants (2075-4442), 2020, v. 8, n. 4, p. 44, doi. 10.3390/lubricants8040044

By:

Martini, Ashlie;
Eder, Stefan J.;
Dörr, Nicole

Publication type:

Article

Anti-Melanogenic Activity of Ethanolic Extract from Garcinia atroviridis Fruits Using In Vitro Experiments, Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.

Published in:

Antioxidants, 2024, v. 13, n. 6, p. 713, doi. 10.3390/antiox13060713

By:

Tedasen, Aman;
Chiabchalard, Anchalee;
Tencomnao, Tewin;
Yamasaki, Kenshi;
Majima, Hideyuki J.;
Phongphithakchai, Atthaphong;
Chatatikun, Moragot

Publication type:

Article

An integrated approach based on FDA adverse event reporting system, network pharmacology, molecular docking, and molecular dynamics simulation analysis to study the cardiac adverse reactions and mechanism of action of osimertinib.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1619517

By:

Wang, Wenjuan;
Liu, Hong;
Wen, Yongqing;
Zhang, Yanhua;
Ma, Xu

Publication type:

Article

Structure-based molecular screening and dynamic simulation of phytocompounds targeting VEGFR-2: a novel therapeutic approach for papillary thyroid carcinoma.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1583329

By:

Wang, Shuai;
Zhang, Lingqian;
Zhang, Wenjun;
Zeng, Xiong;
Mei, Jie;
Xiao, Weidong;
Yang, Lijie

Publication type:

Article

Exploring the molecular mechanisms of huperzine a in the treatment of rosacea through network pharmacology, machine learning, and molecular dynamics simulations.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1586829

By:

Luo, Xin;
Yang, Suhan;
Zhong, Lian;
Zhang, Peng

Publication type:

Article

Exploring the mechanisms and targets of proton pump inhibitors-induced osteoporosis through network toxicology, molecular docking, and molecular dynamics simulations.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1592048

By:

Mu, Yaqi;
Zhou, Yaqi;
Zhang, Xinan;
Shao, Yiming

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

Molecular targets and mechanisms of Sijunzi decoction in the treatment of Parkinson's disease: evidence from network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation.

Published in:

Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1487474

By:

Jiang, Yang;
Wu, Wanfeng;
Xie, Le;
Zhou, Yue;
Yang, Kailin;
Wu, Dahua;
Xu, Wenfeng;
Fang, Rui;
Ge, Jinwen

Publication type:

Article

Combining network pharmacology, molecular docking, molecular dynamics simulation, and experimental verification to examine the efficacy and immunoregulation mechanism of FHB granules on vitiligo.

Published in:

Frontiers in Immunology, 2023, p. 1, doi. 10.3389/fimmu.2023.1194823

By:

Xiaolong Li;
Fengze Miao;
Rujuan Xin;
Zongguang Tai;
Huijun Pan;
Hao Huang;
Junxia Yu;
Zhongjian Chen;
Quangang Zhu

Publication type:

Article

Molecular dynamics simulation combined with small‐angle X‐ray/neutron scattering defining solution‐state protein structures.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 3, p. 403, doi. 10.1002/jccs.202000498

By:

Lin, Shang‐Wei;
Su, Kuan‐Hsuan;
Yeh, Yi‐Qi;
Jeng, U‐Ser;
Wu, Chun‐Ming;
Yang, Hsiao‐Ching

Publication type:

Article

Design of antimalarial agents based on pyrimidine derivatives as methionine aminopeptidase 1b inhibitor: Molecular docking, quantitative structure activity relationships, and molecular dynamics simulation studies.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 5, p. 880, doi. 10.1002/jccs.201900165

By:

Iman, Maryam;
Davood, Asghar;
Khamesipour, Ali

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

Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective.

Published in:

Advanced Energy Materials, 2020, v. 10, n. 41, p. 1, doi. 10.1002/aenm.202002373

By:

Sun, Yawen;
Yang, Tingzhou;
Ji, Haoqing;
Zhou, Jinqiu;
Wang, Zhenkang;
Qian, Tao;
Yan, Chenglin

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

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

Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation Studies of the Molecular Targets and Mechanisms of ChuanKeZhi in the Treatment of COVID-19.

Published in:

Natural Product Communications, 2022, v. 17, n. 8, p. 1, doi. 10.1177/1934578X221116977

By:

Yuan, Jiaying;
Zhu, Yiqing;
Zhao, Jiayi;
Li, Li;
Zhu, Chengjie;
Chen, Mingxia;
Zhang, Yi;
Shang, Yan

Publication type:

Article

Using molecular dynamics simulations and finite element method to study the mechanical properties of nanotube reinforced polyethylene and polyketone.

Published in:

Modern Physics Letters B, 2015, v. 29, n. 26, p. -1, doi. 10.1142/S0217984915501559

By:

Rouhi, S.;
Alizadeh, Y.;
Ansari, R.;
Aryayi, M.

Publication type:

Article

MOLECULAR DYNAMICS SIMULATION OF α-RESORCINOL CRYSTAL DISSOLUTION IN WATER.

Published in:

Thai Journal of Pharmaceutical Sciences, 2014, v. 38, p. 234

By:

Somwang Sae-Tang;
John Kendrick;
Anwar, Jamshed;
Jittima Chatchawalsaisin

Publication type:

Article

Molecular dynamics simulation of halogen bonding in Cl2, BrCl, and mixed Cl2/Br2 clathrate hydrates.

Published in:

Canadian Journal of Chemistry, 2015, v. 93, n. 8, p. 864, doi. 10.1139/cjc-2014-0593

By:

Dureckova, Hana;
Woo, Tom K.;
Alavi, Saman;
Ripmeester, John A.

Publication type:

Article

Investigations on the mechanisms of interactions between matrix metalloproteinase 9 and its flavonoid inhibitors using a combination of molecular docking, hybrid quantum mechanical/molecular mechanical calculations, and molecular dynamics simulations.

Published in:

Canadian Journal of Chemistry, 2014, v. 92, n. 9, p. 821, doi. 10.1139/cjc-2014-0180

By:

Zhou, Zhi-Guang;
Yao, Qi-Zheng;
Lei, Dong;
Zhang, Qing-Qing;
Zhang, Ji

Publication type:

Article

分子动力学模拟研究 ZIF-8 颗粒对甲烷水合物形成过程的影响.

Published in:

Science Technology & Engineering, 2023, v. 23, n. 24, p. 10298

By:

李智;
裴家玲;
李楠;
阚京玉

Publication type:

Article

基于分子动力学模拟的钙基蒙脱石表面润湿性研究.

Published in:

Science Technology & Engineering, 2022, v. 22, n. 36, p. 15952

By:

项林语;
李长冬;
李浩林;
孟杰;
黄德崴

Publication type:

Article

含缺陷石墨烯弹性性能的分子动力学模拟.

Published in:

Science Technology & Engineering, 2022, v. 22, n. 10, p. 3902

By:

邓雅丹;
周昆;
黄君;
黄立新

Publication type:

Article

Effects of cooling rate on the atomic structure and glass formation process of Co90 Zr10 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