Search Results - "molecular dynamics"

Interaction of Near-Infrared (NIR)-Light Responsive Probes with Lipid Membranes: A Combined Simulation and Experimental Study by Hugo A. L. Filipe, André F. Moreira, Sónia P. Miguel, Maximiano P. Ribeiro, Paula Coutinho

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Virtual prediction of potential immunogenic epitope of candoxin protein from Malayan krait (Bungarus candidus) venom by Rahmat Grahadi, Fatchiyah Fatchiyah, Nia Kurniawan

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Assessment of phytochemicals from Syzygium aqueum as inhibitors of ATP-dependent 6-phosphofructokinase: in silico and in vitro studies by Suwendar Suwendar, Sani Ega Priani, Dina Mulyanti, Taufik Muhammad Fakih, Ibrahim Jantan

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Improving Antimicrobial Activity and Physico-Chemical Properties by Isosteric Replacement of 2-Aminothiazole with 2-Aminooxazole by Martin Juhás, Andrea Bachtíková, Daria Elżbieta Nawrot, Paulína Hatoková, Vinod Sukanth Kumar Pallabothula, Adéla Diepoltová, Ondřej Janďourek, Pavel Bárta, Klára Konečná, Pavla Paterová, Vít Šesták, Jan Zitko

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Computational Insight Into Vitamin K1 ω-Hydroxylation by Cytochrome P450 4F2 by Junhao Li, Junhao Li, Hongxiao Zhang, Guixia Liu, Yun Tang, Yaoquan Tu, Weihua Li

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Targeting Lactate Dehydrogenase-B as a Strategy to Fight Cancer: Identification of Potential Inhibitors by In Silico Analysis and In Vitro Screening by Manos Vlasiou, Vicky Nicolaidou, Christos Papaneophytou

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PL1 Peptide Engages Acidic Surfaces on Tumor-Associated Fibronectin and Tenascin Isoforms to Trigger Cellular Uptake by Prakash Lingasamy, Kristina Põšnograjeva, Sergei Kopanchuk, Allan Tobi, Ago Rinken, Ignacio J. General, Eliana K. Asciutto, Tambet Teesalu

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In Silico Studies on GCP-Lys-OMe as a Potential 14-3-3σ Homodimer Stabilizer by Ghazi Aljabal, Beow Keat Yap

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Identification of Triazolopyrimidinyl Scaffold SARS-CoV-2 Papain-Like Protease (PL^pro) Inhibitor by Sebastjan Kralj, Marko Jukič, Miha Bahun, Luka Kranjc, Anja Kolarič, Milan Hodošček, Nataša Poklar Ulrih, Urban Bren

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Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources by Anael Viana Pinto Alberto, Natiele Carla da Silva Ferreira, Rafael Ferreira Soares, Luiz Anastacio Alves

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In Silico Analyses of a Promising Drug Candidate for the Treatment of Amyotrophic Lateral Sclerosis Targeting Superoxide Dismutase I Protein by Gabriel Rodrigues Coutinho Pereira, Bárbara de Azevedo Abrahim-Vieira, Joelma Freire de Mesquita

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Molecular Simulations of Carbohydrates with a Fucose-Binding Burkholderia ambifaria Lectin Suggest Modulation by Surface Residues Outside the Fucose-Binding Pocket by Tamir Dingjan, Anne Imberty, Serge Pérez, Elizabeth Yuriev, Paul A. Ramsland, Paul A. Ramsland, Paul A. Ramsland, Paul A. Ramsland

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Computational design of newly engineered DARPins as HER2 receptor inhibitors for breast cancer treatment by Maryam Beheshti Isfahani, Karim Mahnam, Hooria Seyedhosseini-Ghaheh, Hamid Mir Mohammad Sadeghi, Hossein Khanahmad, Vajihe Akbari, Jaleh Varshosaz

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Computational and experimental studies of salvianolic acid A targets 3C protease to inhibit enterovirus 71 infection by Sai Shi, Lei Xie, Sen Ma, Binghong Xu, Hailong An, Sheng Ye, Yaxin Wang

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Interactions between curcumin and human salt-induced kinase 3 elucidated from computational tools and experimental methods by Mingsong Shi, Yan Zhou, Haoche Wei, Xinyu Zhang, Meng Du, Yanting Zhou, Yuan Yin, Xinghui Li, Xinyi Tang, Liang Sun, Dingguo Xu, Dingguo Xu, Xiaoan Li

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Exploration of multitargeted antialzheimer's activity of safflower leaves phytoconstituents: In silico molecular docking approach by Dolly Das, Monali Nanda, Purusottam Banjare, Sweety Lanjhiyana

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Rational Design by Structural Biology of Industrializable, Long-Acting Antihyperglycemic GLP-1 Receptor Agonists by Lei Sun, Zhi-Ming Zheng, Chang-Sheng Shao, Zhi-Yong Zhang, Ming-Wei Li, Li Wang, Han Wang, Gen-Hai Zhao, Peng Wang

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A review on in silico virtual screening methods in COVID-19 using anticancer drugs and other natural/chemical inhibitors by Babak Sokouti

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Novel Thiourea and Oxime Ether Isosteviol-Based Anticoagulants: MD Simulation and ADMET Prediction by Marcin Gackowski, Mateusz Jędrzejewski, Sri Satya Medicharla, Rajesh Kondabala, Burhanuddin Madriwala, Katarzyna Mądra-Gackowska, Renata Studzińska

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Identification of promising methionine aminopeptidase enzyme inhibitors: A combine study of comprehensive virtual screening and dynamics simulation study by Alhumaidi B. Alabbas

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