Exploring purine analogues as inhibitors against Katanin, a microtubule severing enzyme using molecular modeling approach by Vibhuti Saxena, Pruthanka Patil, Purva Khodke, Bajarang Vasant Kumbhar

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Unbiased picture of the ligand docking process for the hevein protein–oligosaccharide complex by Toshifumi Yui, Takuya Uto

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Mechanisms of L-citrulline on phosphodiesterase 5 in erectile dysfunction intervention by Abdulhakeem Olarewaju Sulyman, Olawale Moshood Aliyu, Emmanuel Oladipo Ajani, Yusuf Folohunsho Abdulkareem, Isaac Ade Afe, Fathia Oluwakemi Abdulyakeen, Halimat Yusuf Lukman, Saheed Sabiu, Karishma Singh, Kuben Naidoo

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Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling by Kevser Kübra Kırboğa, Aman Karim, Ecir Uğur Küçüksille, Mithun Rudrapal, Johra Khan, Raghu Ram Achar, Ekaterina Silina, Natalia Manturova, Victor Stupin

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Structural comparison of human and Plasmodium proteasome β5 subunits: informing selective inhibitor design for anti-malaria agents by Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Won Sun Park, Jin-Hee Han, Wanjoo Chun

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Structural requirements and interaction mechanisms of ACE inhibitory peptides: molecular simulation and thermodynamics studies on LAPYK and its modified peptides by Biying Zhang, Jingbo Liu, Hedi Wen, Feng Jiang, Erlei Wang, Ting Zhang

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Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software by Ximeng Zhu, Yongchun Wei, Xiaogang Liu

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Molecular dynamics simulation of wild and mutant proteasome subunit beta type 8 (PSMB8) protein: Implications for restoration of inflammation in experimental autoimmune encephalomy... by Shamrat Kumar Paul, Md Saddam, Nisat Tabassum, Mahbub Hasan

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Modeling the influence of external heat flux on thermal characteristics of the silica aerogel/paraffin in a cylindrical atomic duct by Lishan Geng, Ali B.M. Ali, Shahram Babadoust, Anjan Kumar, Barno Abdullaeva, Rasha Abed Hussein, Soheil Salahshour, Sh Esmaeili

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Comprehensive metabolite profiling and evaluation of anti-nociceptive and anti-inflammatory potencies of Nypa fruticans (Wurmb.) leaves: Experimental and in-silico approaches by Farhana Islam, Md. Aktaruzzaman, Md. Tarikul Islam, Fariya Islam Rodru, Saquiba Yesmine

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A Theoretical Study on the Efficacy and Mechanism of Combined YAP-1 and PARP-1 Inhibitors in the Treatment of Glioblastoma Multiforme Using Peruvian Maca <i>Lepidium meyenii</i> by Albert Gabriel Turpo-Peqqueña, Sebastian Luna-Prado, Renato Javier Valencia-Arce, Fabio Leonardo Del-Carpio-Carrazco, Badhin Gómez

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Experimental investigation and molecular simulation of the damage process of alkali-activated slag at high temperatures by Zhongzhe Zhang, Hua Yin, Yongsheng Ji, Yanpeng Zhao, Mingming Ma

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"Molecular dynamics comparative study on properties of different fiber-reinforced nitrile rubbers" by SU Yu-hao1, LI Yun-long1, WANG Shi-jie1, NIE Rui2

Subjects: “…fiber， nitrile rubber，reinforcement，molecular dynamics simulation， mechanical property， interfacial bonding performance，…”
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Molecular dynamics simulation of temperature and concentration distribution at liquid-gas interface during liquid air storage process by Zhanping You, Menghan Cheng, Changjie Ma, Yufei Xiao, Xuemin Zhao, Camila Barreneche, Xiaohui She

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An integrative analysis reveals cancer risk associated with artificial sweeteners by Jumin Xie, Ying Zhu, Zixuan Yang, Zhang Yu, Mingzhi Yang, Qingzhi Wang

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Mechanistic insights into endosomal escape by sodium oleate-modified liposomes by Ebrahim Sadaqa, Satrialdi, Fransiska Kurniawan, Diky Mudhakir

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Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation by Tianyi Liu, Hongli Yin, Xue Dong, Qingyang Hu, Xuejiao Hu, Wenxin Yan, Huanhuan Wang, Zhong Li

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Thermal behavior of silica aerogel-paraffin nanocomposites in a nanochannel under varying magnetic fields: A molecular dynamics study by Yi Ru, Ali B.M. Ali, Shahram Babadoust, Rasha Abed Hussein, Mohammed Al-Bahrani, Barno Abdullaeva, Soheil Salahshour, S. Mohammad Sajadi, Sh Esmaeili

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Residue-resolved insights into the stabilization of therapeutic proteins by excipients: A case study of two monoclonal antibodies with arginine and glutamate by Tobias M. Prass, Patrick Garidel, Lars V. Schäfer, Michaela Blech

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Biomarker discovery and phytochemical interventions in Alzheimer's disease: A path to therapeutic advances by Mithila Debnath, Mahir Azmal, Rashid Taqui, Moshiul Alam Mishu, Ajit Ghosh

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