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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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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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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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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Synergistic mixture of Parthenium hysterophorus L. extract and potassium iodide as a novel efficient composite inhibitor on steel corrosion in sulfuric acid by Hao Wu, Shuduan Deng, Dandan Shao, Gaofei Wei, Juan Xu, Xianghong Li

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Effect of NH4+ on the hydrothermal formation of calcium sulfate hemihydrate whiskers from fluorogypsum by Jianping Zhu, Qilin Wang, Zuolin Wang, Haixia Liu, Huachun Yang, Surendra P. Shah, Yadong Bian

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Molecular Simulation of Graphene Growth Reactions at Various Temperatures Derived from Benzene in Coal Tar Aromatic Hydrocarbons by Shuhan Zhao, Zhongyang Luo, Mengxiang Fang, Qinhui Wang, Jianmeng Cen

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Molecular Dynamics Simulation on Slippage Effect and Injection Capacity With Hydrophobic Nanoparticles Adsorption by Dong Zhang, Yuze Ye, Runnan Zhou, Peng Ye

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Curcumin as a potential inhibitor of TGFβ3 computational insights for breast cancer therapy by Ali G. Alkhathami, Mohammad Y. Alshahrani, Saad Ali Alshehri, Nazim Nasir, Shadma Wahab

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Designing a broad-spectrum multi-epitope subunit vaccine against leptospirosis using immunoinformatics and structural approaches by Guneswar Sethi, Guneswar Sethi, Young Kyu Kim, Su-Cheol Han, Jeong Ho Hwang, Jeong Ho Hwang

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CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent by Anchal Sharma, Anmol Narang, Nitish Kumar, Rupali Rana, Megha, Pooja, Muskan Dhir, Harmandeep Kaur Gulati, Jyoti, Aanchal Khanna, Jatinder Vir Singh, Sukhraj Kaur, Preet Mohinder Singh Bedi

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Breaking the wire: the impact of critical length on melting pathways in silver nanowires by K M Ridings, E E L Vaka’uta, S M Croot

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Atomistic investigation of effect of twin boundary on machinability in diamond cutting of nanocrystalline 3C-SiC by Liang Zhao, Weimian Guan, Jiwen Xu, Zhiyuan Sun, Maoda Zhang, Junjie Zhang

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CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics by Yucong Ge, Zeyu Wang, Li Yang, Xunxuan Heng, Zhenzhen Zhang, Yi Wang, Fang Liu, Xiao Yang, Bo Liu, Kunlei Liu

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Chemical profiling, in-vitro and in silico α-glucosidase inhibition, antioxidant and antibacterial activities of Hypotrachyna cirrhata (Fr.) Hale ex Sipman by Deepa Karki, Anuraj Phunyal, Tika Ram Lamichhane, Asmita Rayamajhi, Asmita Sapkota, Hari Nyaupane, Suraj Shrestha, Achyut Adhikari

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