Deciphering olfactory receptor binding mechanisms: a structural and dynamic perspective on olfactory receptors by Jingtao Wang, Jingtao Wang, Qidong Zhang, Wu Fan, Qingzhao Shi, Jian Mao, Jianping Xie, Guobi Chai, Guobi Chai, Chenglei Zhang

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Elucidating the potential of EGFR mutated NSCLC and identifying its multitargeted inhibitors by Anakha D. Rajeeve, Ramasamy Yamuna, P. K. Krishnan Namboori

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Force fields for molecular dynamics simulations of charged dust particles with finite size in complex plasmas by N. Kh. Bastykova, N.E. Djienbekov, T.S. Ramazanov, S.K. Kodanova

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Comparative study of the effects of different lipid oxidation simulation systems on the physicochemical properties of proteins isolated from four cultivated walnut (Juglans sigilla... by Wenyun Xiong, Lixin Ding, Wendie Cui, Lei Zhao, Shengbao Cai

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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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Toll-like receptor 4 pathway evolutionary trajectory and functional emergence by Shailya Verma, Ramanathan Sowdhamini, Ramanathan Sowdhamini, Ramanathan Sowdhamini

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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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Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins by Akram Ahmed Aloqbi, Hadil Alahdal, Amany I. Alqosaibi, Mashael M. Alnamshan, Ibtesam S. Al-Dhuayan, Ahood A. Al-Eidan, Hind A. S. Alzahrani, Nouf K. ALaqeel, Fatmah Hazza Alsharif, Abeer Al Tuwaijri

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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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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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Mining versatile feruloyl esterases: phylogenetic classification, structural features, and deep learning model by Liang Guo, Yuxin Dong, Deyong Zhang, Xinrong Pan, Xinjie Jin, Xinyu Yan, Yin Lu

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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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