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46,012 results for Molecular+dynamic+simulation

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Synthesis, in vitro inhibitor screening, structure–activity relationship, and molecular dynamic simulation studies of novel thioquinoline derivatives as potent α-glucosidase inhibitors
Author / Creator:Forozan, RasaDokht ; Ghomi, Minoo Khalili ; Iraji, Aida ; Montazer, Mohammad Nazari ; Noori, Milad ; Dastyafteh, Navid ; Mojtabavi, Somayeh ; Faramarzi, Mohammad Ali ; Sadat-Ebrahimi, Seyed Esmaeil ; Larijani, Bagher ; Javanshir, Shahrzad ; Mahdavi, Mohammad
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2023-05, Vol.13 (1), p.7819-14, Article 7819
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An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals
Author / Creator:Haris, Nur Izzah Nabilah ; Sobri, Shafreeza ; Yusof, Yus Aniza ; Kassim, Nur Kartinee
Publisher:Basel: MDPI AG
Journal title:Metals (Basel ), 2021-01, Vol.11 (1), p.46
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Molecular insight into Aspergillus oryzae β-mannanase interacting with mannotriose revealed by molecular dynamic simulation study
Author / Creator:Jana, Uttam Kumar ; Singh, Gagandeep ; Soni, Hemant ; Pletschke, Brett ; Kango, Naveen
Publisher:San Francisco: Public Library of Science
Journal title:PloS one, 2022-09, Vol.17 (9), p.e0268333
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Synthesis, α-glucosidase inhibitory activity, and molecular dynamic simulation of 6-chloro-2-methoxyacridine linked to triazole derivatives
Author / Creator:Asadi, Mehdi ; Ahangari, Mohammad Mehdi ; Iraji, Aida ; Azizian, Homa ; Nokhbehzaim, Ali ; Bahadorikhalili, Saeed ; Mojtabavi, Somaye ; Faramarzi, Mohamad Ali ; Nasli-Esfahani, Ensieh ; Larijani, Bagher ; Mahdavi, Mohammad ; Amanlou, Massoud
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2024-07, Vol.14 (1), p.17338-12, Article 17338
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Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies
Author / Creator:Atif, Muhammad ; Zafar, Humaira ; Wahab, Atia-tul ; Choudhary, M. Iqbal
Publisher:United States: Public Library of Science
Journal title:PloS one, 2024-11, Vol.19 (11), p.e0308517
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Discovery of GABA Aminotransferase Inhibitors via Molecular Docking, Molecular Dynamic Simulation, and Biological Evaluation
Author / Creator:Yasir, Muhammad ; Park, Jinyoung ; Lee, Yuno ; Han, Eun-Taek ; Park, Won Sun ; Han, Jin-Hee ; Kwon, Yong-Soo ; Lee, Hee-Jae ; Chun, Wanjoo
Publisher:Switzerland: MDPI AG
Journal title:International journal of molecular sciences, 2023-12, Vol.24 (23), p.16990
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DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics: a review
Author / Creator:Razali, Nur Zalin Khaleda ; Wan Hassan, Wan Nur Shakirah ; Sheikh Mohd Ghazali, Sheikh Ahmad Izaddin ; Mohd Shotor, Siti Noriah ; Dzulkifli, Nur Nadia
Publisher:Cham: Springer International Publishing
Journal title:Chemical papers, 2024-01, Vol.78 (2), p.715-731
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Homology Modeling, Molecular Docking, Molecular Dynamic Simulation, and Drug-Likeness of the Modified Alpha-Mangostin against the β-Tubulin Protein of Acanthamoeba Keratitis
Author / Creator:Ongtanasup, Tassanee ; Mazumder, Anisha ; Dwivedi, Anupma ; Eawsakul, Komgrit
Publisher:Basel: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2022-09, Vol.27 (19), p.6338
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Effect of surface charge on wettability and electrolyte behavior on graphene surfaces using molecular dynamic simulation
Author / Creator:Kumar, Mukesh ; Tamang, Santosh Kumar ; Dabi, Maryom ; Kumar, Anil ; Jaiswal, Ankur
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2025-05, Vol.15 (1), p.17415-19, Article 17415
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Molecular docking studies and molecular dynamic simulation analysis: To identify novel ATP-competitive inhibition of Glycogen synthase kinase-3β for Alzheimer’s disease
Author / Creator:Shri, Suggala Ramya ; Nayak, Yogendra ; Ranganath Pai, Sreedhara
Publisher:England: F1000 Research Ltd
Journal title:F1000 research, 2024, Vol.13, p.773
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The effect of Cu nanoparticles on the characteristics of vapor–liquid interface of argon at various saturated temperatures by molecular dynamic simulation
Author / Creator:Ghahremanian, Shabnam ; Abbassi, Abbas ; Mansoori, Zohreh ; Toghraie, Davood
Publisher:Cham: Springer International Publishing
Journal title:Journal of thermal analysis and calorimetry, 2020-03, Vol.139 (6), p.3725-3733
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Molecular Dynamic Simulation in Organic Semiconductor Investigation
Author / Creator:Gu, Junwen
Publisher:Bristol: IOP Publishing
Journal title:Journal of physics. Conference series, 2022-02, Vol.2194 (1), p.12024
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The base flipping of A-DNA—a molecular dynamic simulation study
Author / Creator:Wang, Shudong ; Zheng, Xuan ; Wu, Jingjie
Publisher:New York: Springer US
Journal title:Structural chemistry, 2024-10, Vol.35 (5), p.1649-1656
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SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein
Author / Creator:Salamat, Aqsa ; Kosar, Naveen ; Mohyuddin, Ayesha ; Imran, Muhammad ; Zahid, Muhammad Nauman ; Mahmood, Tariq
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2024-03, Vol.29 (5), p.1144
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Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulation studies
Author / Creator:Yousef, Reda G. ; Ibrahim, Albaraa ; Khalifa, Mohamed M. ; Eldehna, Wagdy M. ; Gobaara, Ibraheem M. M. ; Mehany, Ahmed B. M. ; Elkaeed, Eslam B. ; Alsfouk, Aisha A. ; Metwaly, Ahmed M. ; Eissa, Ibrahim H.
Publisher:England: Taylor & Francis
Journal title:Journal of enzyme inhibition and medicinal chemistry, 2022-12, Vol.37 (1), p.1389-1403
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In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy
Author / Creator:Zeb, Ahmad ; Ali, Hussain ; Khan, Jehan Zeb ; Shah, Fawad Ali ; Alattar, Abdullah ; Alanazi, Fawaz E.
Publisher:United States: Public Library of Science
Journal title:PloS one, 2025-06, Vol.20 (6), p.e0325772
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Adsorption of Different Ionic Types of Polyacrylamide on Montmorillonite Surface: Insight from QCM-D and Molecular Dynamic Simulation
Author / Creator:Ma, Xiaomin ; Sun, Xiaosong ; Chang, Ming ; Liu, Qingxia ; Dong, Xianshu ; Fan, Yuping ; Chen, Ruxia
Publisher:Switzerland: MDPI
Journal title:Molecules (Basel, Switzerland), 2023-05, Vol.28 (11), p.4417
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Quantitative Analysis of Physical Stability Mechanisms of Amorphous Solid Dispersions by Molecular Dynamic Simulation
Author / Creator:Zhong, Hao ; Lu, Tianshu ; Wang, Ruifeng ; Ouyang, Defang
Publisher:Cham: Springer International Publishing
Journal title:The AAPS journal, 2024-12, Vol.27 (1), p.9, Article 9
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Modeling and Molecular Dynamic Simulation of F(ab′)2 Fragment of Nimotuzumab for Lung Cancer Diagnostics
Author / Creator:Sastyarina, Yurika ; Firdaus, Ade Rizqi Ridwan ; Nafisah, Zuhrotun ; Hardianto, Ari ; Yusuf, Muhammad ; Ramli, Martalena ; Mutalib, Abdul ; Soedjanaatmadja, Ukun MS
Publisher:London, England: SAGE Publications
Journal title:Bioinformatics and biology insights, 2021, Vol.15, p.11779322211002174
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Cost‐effective purification process development for chimeric hepatitis B core (HBc) virus‐like particles assisted by molecular dynamic simulation
Author / Creator:Zhang, Bingyang ; Yin, Shuang ; Wang, Yingli ; Su, Zhiguo ; Bi, Jingxiu
Publisher:Weinheim: John Wiley & Sons, Inc
Journal title:Engineering in life sciences, 2021-06, Vol.21 (6), p.438-452
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Showing 21 to 40 of 46,012 results

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Synthesis, in vitro inhibitor screening, structure–activity relationship, and molecular dynamic simulation studies of novel thioquinoline derivatives as potent α-glucosidase inhibitors

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An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals

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Molecular insight into Aspergillus oryzae β-mannanase interacting with mannotriose revealed by molecular dynamic simulation study

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Synthesis, α-glucosidase inhibitory activity, and molecular dynamic simulation of 6-chloro-2-methoxyacridine linked to triazole derivatives

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Drug repurposing against fucosyltransferase-2 via docking, STD-NMR, and molecular dynamic simulation studies

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Discovery of GABA Aminotransferase Inhibitors via Molecular Docking, Molecular Dynamic Simulation, and Biological Evaluation

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DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics: a review

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Homology Modeling, Molecular Docking, Molecular Dynamic Simulation, and Drug-Likeness of the Modified Alpha-Mangostin against the β-Tubulin Protein of Acanthamoeba Keratitis

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Effect of surface charge on wettability and electrolyte behavior on graphene surfaces using molecular dynamic simulation

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Molecular docking studies and molecular dynamic simulation analysis: To identify novel ATP-competitive inhibition of Glycogen synthase kinase-3β for Alzheimer’s disease

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The effect of Cu nanoparticles on the characteristics of vapor–liquid interface of argon at various saturated temperatures by molecular dynamic simulation

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Molecular Dynamic Simulation in Organic Semiconductor Investigation

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The base flipping of A-DNA—a molecular dynamic simulation study

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SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

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Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulation studies

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In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy

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Adsorption of Different Ionic Types of Polyacrylamide on Montmorillonite Surface: Insight from QCM-D and Molecular Dynamic Simulation

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Quantitative Analysis of Physical Stability Mechanisms of Amorphous Solid Dispersions by Molecular Dynamic Simulation

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Modeling and Molecular Dynamic Simulation of F(ab′)2 Fragment of Nimotuzumab for Lung Cancer Diagnostics

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Cost‐effective purification process development for chimeric hepatitis B core (HBc) virus‐like particles assisted by molecular dynamic simulation

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