Artículos de revistas sobre el tema "Molecuar dynamics and docking simulation"
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Naqvi, Ahmad Abu Turab, Taj Mohammad, Gulam Mustafa Hasan y Md Imtaiyaz Hassan. "Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships". Current Topics in Medicinal Chemistry 18, n.º 20 (31 de diciembre de 2018): 1755–68. http://dx.doi.org/10.2174/1568026618666181025114157.
Texto completo李, 博. "Progress in Molecular Docking and Molecular Dynamics Simulation". Journal of Comparative Chemistry 03, n.º 01 (2019): 1–10. http://dx.doi.org/10.12677/cc.2019.31001.
Texto completoMiyagawa, Hiroh y Kunihiro Kitamura. "1P565 Molecular dynamics simulations of association and docking between an inhibitor and an enzyme.(27. Molecular dynamics simulation,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)". Seibutsu Butsuri 46, supplement2 (2006): S288. http://dx.doi.org/10.2142/biophys.46.s288_1.
Texto completoMeng, Fancui. "Molecular Dynamics Simulation of VEGFR2 with Sorafenib and Other Urea-Substituted Aryloxy Compounds". Journal of Theoretical Chemistry 2013 (4 de diciembre de 2013): 1–7. http://dx.doi.org/10.1155/2013/739574.
Texto completoBathelt, Christine, Rolf Schmid y Jürgen Pleiss. "Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking". Journal of Molecular Modeling 8, n.º 11 (1 de noviembre de 2002): 327–35. http://dx.doi.org/10.1007/s00894-002-0104-y.
Texto completoKurniawan, Isman, Muhammad Salman Fareza y Ponco Iswanto. "CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents". Indonesian Journal of Chemistry 21, n.º 1 (14 de septiembre de 2020): 66. http://dx.doi.org/10.22146/ijc.52388.
Texto completoKhare, Noopur, Sanjiv Kumar Maheshwari, Syed Mohd Danish Rizvi, Hind Muteb Albadrani, Suliman A. Alsagaby, Wael Alturaiki, Danish Iqbal et al. "Homology Modelling, Molecular Docking and Molecular Dynamics Simulation Studies of CALMH1 against Secondary Metabolites of Bauhinia variegata to Treat Alzheimer’s Disease". Brain Sciences 12, n.º 6 (12 de junio de 2022): 770. http://dx.doi.org/10.3390/brainsci12060770.
Texto completoZaki, Magdi E. A., Sami A. Al-Hussain, Vijay H. Masand, Siddhartha Akasapu, Sumit O. Bajaj, Nahed N. E. El-Sayed, Arabinda Ghosh y Israa Lewaa. "Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis". Pharmaceuticals 14, n.º 4 (13 de abril de 2021): 357. http://dx.doi.org/10.3390/ph14040357.
Texto completoDe Paris, Renata, Christian V. Quevedo, Duncan D. Ruiz, Osmar Norberto de Souza y Rodrigo C. Barros. "Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments". Computational Intelligence and Neuroscience 2015 (2015): 1–9. http://dx.doi.org/10.1155/2015/916240.
Texto completoLuo, Lianxiang, Ai Zhong, Qu Wang y Tongyu Zheng. "Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products". Marine Drugs 20, n.º 1 (25 de diciembre de 2021): 29. http://dx.doi.org/10.3390/md20010029.
Texto completoHung, Tzu-Chieh, Wen-Yuan Lee, Kuen-Bao Chen, Yueh-Chiu Chan y Calvin Yu-Chian Chen. "Investigation of Estrogen Receptor (ESR1) for Breast Cancer from Traditional Chinese Medicine". BioMed Research International 2014 (2014): 1–12. http://dx.doi.org/10.1155/2014/321486.
Texto completoZhao, Yilan, Honghao Yang, Fengshou Wu, Xiaogang Luo, Qi Sun, Weiliang Feng, Xiulian Ju y Genyan Liu. "Exploration of N-Arylsulfonyl-indole-2-carboxamide Derivatives as Novel Fructose-1,6-bisphosphatase Inhibitors by Molecular Simulation". International Journal of Molecular Sciences 23, n.º 18 (6 de septiembre de 2022): 10259. http://dx.doi.org/10.3390/ijms231810259.
Texto completoSahu, Satya Narayan y Subrat Kumar Pattanayak. "Molecular docking and molecular dynamics simulation studies on PLCE1 encoded protein". Journal of Molecular Structure 1198 (diciembre de 2019): 126936. http://dx.doi.org/10.1016/j.molstruc.2019.126936.
Texto completoTakemura, Kazuhiro, Chika Sato y Akio Kitao. "ColDock: Concentrated Ligand Docking with All-Atom Molecular Dynamics Simulation". Journal of Physical Chemistry B 122, n.º 29 (11 de julio de 2018): 7191–200. http://dx.doi.org/10.1021/acs.jpcb.8b02756.
Texto completoDi Nola, Alfredo, Danilo Roccatano y Herman J. C. Berendsen. "Molecular dynamics simulation of the docking of substrates to proteins". Proteins: Structure, Function, and Genetics 19, n.º 3 (julio de 1994): 174–82. http://dx.doi.org/10.1002/prot.340190303.
Texto completoLuo, Lianxiang, Qu Wang y Yinglin Liao. "The Inhibitors of CDK4/6 from a Library of Marine Compound Database: A Pharmacophore, ADMET, Molecular Docking and Molecular Dynamics Study". Marine Drugs 20, n.º 5 (12 de mayo de 2022): 319. http://dx.doi.org/10.3390/md20050319.
Texto completoKenneth Obiakor, Onyeka Chinwuba Obidiegwu, Keziah Uchechi Ajah, Christian Chidebe, Ajuzie Henry Ogechi y Ikemefuna Chijioke Uzochukwu. "Discovery of antiadhesins of Helicobacter pylori from existing drugs and medicines for malaria ventures pathogen box compounds". GSC Biological and Pharmaceutical Sciences 20, n.º 3 (30 de septiembre de 2022): 198–212. http://dx.doi.org/10.30574/gscbps.2022.20.3.0356.
Texto completoIfaya, Mus, Ida Musfiroh, Sahidin, Gofarana Wilar, Yasmiwar Susilawati, Syawal abdurrahman y Dwi Syah Fitra Ramadhan. "MOLECULAR DOCKING AND DYNAMICS SIMULATIONS OF FENOLIC CONTENTS ON HENNA PLANT (Lawsonia inermis L.) AS ANTIDIBETIC THROUGH INHIBITION OF DIGESTIVE ENZYME α-AMYLASE". RASAYAN Journal of Chemistry 15, n.º 02 (2022): 861–69. http://dx.doi.org/10.31788/rjc.2022.1526654.
Texto completoKumar, Anish. "STRUCTURAL AND FUNCTIONAL IMPACT OF G2032R MUTATION IN ROS1 – A THEORETICAL PERSPECTIVE". Asian Journal of Pharmaceutical and Clinical Research 10, n.º 5 (1 de mayo de 2017): 339. http://dx.doi.org/10.22159/ajpcr.2017.v10i5.17661.
Texto completoSeniya, Chandrabhan, Ghulam Jilani Khan y Kuldeep Uchadia. "Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation". Biochemistry Research International 2014 (2014): 1–7. http://dx.doi.org/10.1155/2014/705451.
Texto completoTalarico, Carmine, Silvia Gervasoni, Candida Manelfi, Alessandro Pedretti, Giulio Vistoli y Andrea R. Beccari. "Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on the hTRPM8 Channel". International Journal of Molecular Sciences 21, n.º 7 (25 de marzo de 2020): 2265. http://dx.doi.org/10.3390/ijms21072265.
Texto completoPitaloka, Dian Ayu Eka, Sophi Damayanti, Aluicia Anita Artarini y Elin Yulinah Sukandar. "Molecular Docking, Dynamics Simulation, and Scanning Electron Microscopy (SEM) Examination of Clinically Isolated Mycobacterium tuberculosis by Ursolic Acid: A Pentacyclic Triterpenes". Indonesian Journal of Chemistry 19, n.º 2 (9 de abril de 2019): 328. http://dx.doi.org/10.22146/ijc.33731.
Texto completoMilanović, Žiko, Dušan Dimić, Jasmina Dimitrić Marković, Marijana Stanojević-Pirković, Edina Avdović y Zoran Marković. "THE INTERACTION OF PROTONATED OCTOPAMINE AND NOREPINEPHRINE WITH Β1-ADRENERGIC RECEPTOR: MOLECULAR DOCKING AND DYNAMICAL SIMULATION". Journal of the Serbian Society for Computational Mechanics, Special (1 de junio de 2020): 13–25. http://dx.doi.org/10.24874/jsscm.2020.01.02.
Texto completoLu, Shao-Yong, Yong-Jun Jiang, Jing Lv, Tian-Xing Wu, Qing-Sen Yu y Wei-Liang Zhu. "Molecular docking and molecular dynamics simulation studies of GPR40 receptor–agonist interactions". Journal of Molecular Graphics and Modelling 28, n.º 8 (junio de 2010): 766–74. http://dx.doi.org/10.1016/j.jmgm.2010.02.001.
Texto completoAl-hussaniy, Hany Akeel. "The development of molecular docking and molecular dynamics and their application in the field of chemistry and computer simulation". Journal of medical pharmaceutical and allied sciences 12, n.º 1 (31 de enero de 2023): 5552–62. http://dx.doi.org/10.55522/jmpas.v12i1.4137.
Texto completoHarathi, N., Madhusudana Pulaganti, C. M. Anuradha y Suresh Kumar Chitta. "Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking". Advances in Bioinformatics 2016 (14 de febrero de 2016): 1–13. http://dx.doi.org/10.1155/2016/9841250.
Texto completode Molfetta, Fábio Alberto, Renato Ferreira de Freitas, Albérico Borges Ferreira da Silva y Carlos Alberto Montanari. "Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity". Journal of Molecular Modeling 15, n.º 10 (5 de marzo de 2009): 1175–84. http://dx.doi.org/10.1007/s00894-009-0468-3.
Texto completoKumaresan, J., T. Kothai y B. S. Lakshmi. "In silicoapproaches towards understanding CALB using molecular dynamics simulation and docking". Molecular Simulation 37, n.º 12 (octubre de 2011): 1053–61. http://dx.doi.org/10.1080/08927022.2011.589050.
Texto completoKumar, Rakesh y Shweta Saran. "Structure, molecular dynamics simulation, and docking studies ofDictyostelium discoideumand human STRAPs". Journal of Cellular Biochemistry 119, n.º 9 (24 de mayo de 2018): 7177–91. http://dx.doi.org/10.1002/jcb.26840.
Texto completoMukerjee, Nobendu, Anubhab Das, Swastika Maitra, Arabinda Ghosh, Prattusha Khan, Athanasios Alexiou, Abhijit Dey et al. "Dynamics of natural product Lupenone as a potential fusion inhibitor against the spike complex of novel Semliki Forest Virus". PLOS ONE 17, n.º 2 (25 de febrero de 2022): e0263853. http://dx.doi.org/10.1371/journal.pone.0263853.
Texto completoPandya, Medha D., Shweta D. Dabhi, Prafulla K. Jha y Rakesh Rawal. "Targeting MLL-CXXC Domain with Synthetic CpG Dinucleotides: Docking and Molecular Dynamics Simulation Based Approach". Advanced Materials Research 1141 (agosto de 2016): 115–20. http://dx.doi.org/10.4028/www.scientific.net/amr.1141.115.
Texto completoVedhashree, Jangampally, Raynee Kirthi, Abbaraju krishna sailaja, M. Suma kanth, Mallepally Deepa Reddy y M. Praveen Kumar. "Ayurvedic Formulations for the Treatment of Covid -19". Biomedical Research and Clinical Reviews 6, n.º 4 (24 de marzo de 2022): 01–09. http://dx.doi.org/10.31579/2692-9406/108.
Texto completoAdedeji, Eunice O., Gbolahan O. Oduselu, Olubanke O. Ogunlana, Segun Fatumo, Rainer Koenig y Ezekiel Adebiyi. "Anopheles gambiae Trehalase Inhibitors for Malaria Vector Control: A Molecular Docking and Molecular Dynamics Study". Insects 13, n.º 11 (19 de noviembre de 2022): 1070. http://dx.doi.org/10.3390/insects13111070.
Texto completoMukherjee, Sunny, Sucharita Das, Navneeth Sriram, Sandipan Chakraborty y Mahesh Kumar Sah. "In silico investigation of the role of vitamins in cancer therapy through inhibition of MCM7 oncoprotein". RSC Advances 12, n.º 48 (2022): 31004–15. http://dx.doi.org/10.1039/d2ra03703c.
Texto completoHuang, Yechuan, Xicai Zhang y Huayi Suo. "Interaction between β-lactoglobulin and EGCG under high-pressure by molecular dynamics simulation". PLOS ONE 16, n.º 12 (21 de diciembre de 2021): e0255866. http://dx.doi.org/10.1371/journal.pone.0255866.
Texto completoYuan, Jiaying, Yiqing Zhu, Jiayi Zhao, Li Li, Chengjie Zhu, Mingxia Chen, Yi Zhang y Yan Shang. "Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation Studies of the Molecular Targets and Mechanisms of ChuanKeZhi in the Treatment of COVID-19". Natural Product Communications 17, n.º 8 (agosto de 2022): 1934578X2211169. http://dx.doi.org/10.1177/1934578x221116977.
Texto completoEvren, Asaf Evrim, Demokrat Nuha y Leyla Yurttaş. "Focusing on the moderately active compound (MAC) in the design and development of strategies to optimize the apoptotic effect by molecular mechanics techniques". European Journal of Life Sciences 1, n.º 3 (28 de febrero de 2023): 118–26. http://dx.doi.org/10.55971/ejls.1209591.
Texto completoSalehi, Farnaz, Leila Emami, Zahra Rezaei, Soghra Khabnadideh, Behnaz Tajik y Razieh Sabet. "Fluconazole-Like Compounds as Potential Antifungal Agents: QSAR, Molecular Docking, and Molecular Dynamics Simulation". Journal of Chemistry 2022 (31 de marzo de 2022): 1–16. http://dx.doi.org/10.1155/2022/5031577.
Texto completoAbdjan, Muhammad Ikhlas, Nanik Siti Aminah, Alfinda Novi Kristanti, Imam Siswanto, Baso Ilham, Andika Pramudya Wardana y Yoshiaki Takaya. "Structure-based approach: molecular insight of pyranocumarins against α-glucosidase through computational studies". RSC Advances 13, n.º 6 (2023): 3438–47. http://dx.doi.org/10.1039/d2ra07537g.
Texto completoKhade, Amol B., Sidhartha S. Kar, Cinu T. Alummoottil, Ashutosh Tiwari, Mradul Tiwari, Vandana K. Eshwara, Pritesh Bhat, Varadaraj B. Giliyar y Gurupur G. Shenoy. "Synthesis, Biological Evaluation and Molecular Dynamics Simulation Studies of Novel Diphenyl Ethers". Medicinal Chemistry 16, n.º 2 (20 de febrero de 2020): 256–70. http://dx.doi.org/10.2174/1573406415666190306152907.
Texto completoTripathi, Manish Kumar, Mohammad Yasir, Pushpendra Singh y Rahul Shrivastava. "A Comparative Study to Explore the Effect of Different Compounds in Immune Proteins of Human Beings Against Tuberculosis: An In-silico Approach". Current Bioinformatics 15, n.º 2 (10 de marzo de 2020): 155–64. http://dx.doi.org/10.2174/1574893614666190226153553.
Texto completoRizqillah, Raihan Kenji, Jaka Fajar Fatriansyah, Fadilah, Sulhadi, Siti Wahyuni, Muhammad Arif Sudirman, Helya Chafshoh Nafisah y Sukma Dewi Lestari. "In silico molecular docking and molecular dynamics examination of Andrographis paniculata compounds of Andrographolide, Neoandrographolide, and 5-hydroxy-7,8,2’,3’-tetramethoxyflavone inhibition activity to SARS-CoV-2 main protease". BIO Web of Conferences 41 (2021): 07002. http://dx.doi.org/10.1051/bioconf/20214107002.
Texto completoHalder, Sajal Kumar, Maria Mulla Mim, Md Meharab Hassan Alif, Jannatul Fardous Shathi, Nuhu Alam, Aparna Shil y Mahbubul Kabir Himel. "Oxa-376 and Oxa-530 variants of β-lactamase: computational study uncovers potential therapeutic targets of Acinetobacter baumannii". RSC Advances 12, n.º 37 (2022): 24319–38. http://dx.doi.org/10.1039/d2ra02939a.
Texto completoKalva, Sukesh, Nikhil Agrawal, Adam A. Skelton y Lilly M. Saleena. "Identification of novel selective MMP-9 inhibitors as potential anti-metastatic lead using structure-based hierarchical virtual screening and molecular dynamics simulation". Molecular BioSystems 12, n.º 8 (2016): 2519–31. http://dx.doi.org/10.1039/c6mb00066e.
Texto completoAbdjan, Muhammad Ikhlas, Nanik Siti Aminah, Imam Siswanto, Alfinda Novi Kristanti, Yoshiaki Takaya y Muhammad Iqbal Choudhary. "Exploration of stilbenoid trimers as potential inhibitors of sirtuin1 enzyme using a molecular docking and molecular dynamics simulation approach". RSC Advances 11, n.º 31 (2021): 19323–32. http://dx.doi.org/10.1039/d1ra02233d.
Texto completoShi, Mingsong, Min Zhao, Lun Wang, Kongjun Liu, Penghui Li, Jiang Liu, Xiaoying Cai, Lijuan Chen y Dingguo Xu. "Exploring the stability of inhibitor binding to SIK2 using molecular dynamics simulation and binding free energy calculation". Physical Chemistry Chemical Physics 23, n.º 23 (2021): 13216–27. http://dx.doi.org/10.1039/d1cp00717c.
Texto completoSama-ae, Imran, Suthinee Sangkanu, Abolghasem Siyadatpanah, Roghayeh Norouzi, Julalak Chuprom, Watcharapong Mitsuwan, Sirirat Surinkaew et al. "Targeting Acanthamoeba proteins interaction with flavonoids of Propolis extract by in vitro and in silico studies for promising therapeutic effects". F1000Research 11 (7 de febrero de 2023): 1274. http://dx.doi.org/10.12688/f1000research.126227.2.
Texto completoSama-ae, Imran, Suthinee Sangkanu, Abolghasem Siyadatpanah, Roghayeh Norouzi, Julalak Chuprom, Watcharapong Mitsuwan, Sirirat Surinkaew et al. "Targeting Acanthamoeba proteins interaction with flavonoids of Propolis extract by in vitro and in silico studies for promising therapeutic effects". F1000Research 11 (8 de noviembre de 2022): 1274. http://dx.doi.org/10.12688/f1000research.126227.1.
Texto completoXiong, Weixue, Jiahui Cai, Ruijia Li, Canhong Wen y Haizhu Tan. "Rare Variant Analysis and Molecular Dynamics Simulation in Alzheimer’s Disease Identifies Exonic Variants in FLG". Genes 13, n.º 5 (7 de mayo de 2022): 838. http://dx.doi.org/10.3390/genes13050838.
Texto completoGervasoni, Silvia, Carmine Talarico, Candida Manelfi, Alessandro Pedretti, Giulio Vistoli y Andrea R. Beccari. "Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel". International Journal of Molecular Sciences 23, n.º 14 (8 de julio de 2022): 7558. http://dx.doi.org/10.3390/ijms23147558.
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