Shock wave attenuation in a high-entropy alloy with pre-existing dislocation network by Hongcai Xie, Guoxiang Shen, Zhichao Ma, Wei Zhang, Hongwei Zhao, Luquan Ren

Subjects: “…Molecular dynamic…”
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Evaluating cutinase from Fusarium oxysporum as a biocatalyst for the degradation of nine synthetic polymer by Maycon Vinicius Damasceno de Oliveira, Gabriel Calandrini, Clauber Henrique Souza da Costa, Carlos Gabriel da Silva de Souza, Cláudio Nahum Alves, José Rogério A. Silva, Anderson H. Lima, Jerônimo Lameira

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Improving the binding affinity of plastic degrading cutinase with polyethylene terephthalate (PET) and polyurethane (PU); an in-silico study by Deves Sabari V L, Gokulnath Rajmohan, Roshine S B, Srivaishnavi S, Kishore Nagasubramanian, Senthil Kumar G, Ponnusami Venkatachalam

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Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies by Belhassan Assia, Salgado Guillermo, Mendoza-Huizar Luis Humberto, Zaki Hanane, Chtita Samir, Lakhlifi Tahar, Bouachrine Mohammed, Gerli Candia Lorena, Cardona Wilson

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Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders by Muhammad Waleed Iqbal, Muhammad Shahab, Zakir ullah, Guojun Zheng, Irfan Anjum, Gamal A. Shazly, Atrsaw Asrat Mengistie, Xinxiao Sun, Qipeng Yuan

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Inhibitory effect of procyanidin B2 and tannin acid on cholesterol esterase and their synergistic effect with orlistat by Xiangxin Li, Yijing Pu, Haitao Jiang, Wenxiao Jiao, Wenjun Peng, Wenli Tian, Weibo Jiang, Xiaoming Fang

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Sculpting multi-epitope vaccine against Monkeypox viral strains using immunoinformatics by Zaira Rehman, Ammad Fahim, Maryam Irtash

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Identifying natural inhibitors against FUS protein in dementia through machine learning, molecular docking, and dynamics simulation by Darwin Li

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Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies by Hatun A. Alomar, Wafaa M. El Kady, Asmaa A. Mandour, Amany A. Naim, Neveen I. Ghali, Taghreed A. Ibrahim, Noha Fathallah

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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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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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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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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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An in-depth study of indolone derivatives as potential lung cancer treatment by Mohammed Er-rajy, Mohamed El fadili, Radwan Alnajjar, Sara Zarougui, Somdutt Mujwar, Khalil Azzaoui, Hatem A. Abuelizz, Belkheir Hammouti, Menana Elhallaoui

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Molecular dynamics simulations reveal key roles of the LIF receptor in the assembly of human LIF signaling complex by Bo Gao, Hanrui Liu, Mengkai Zhu, Shun Zhang, Meiniang Wang, Yijun Ruan, Yue Zheng

Subjects: “…Molecular Dynamics…”
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Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molec... by Nikitas Georgiou, Andromachi Tzani, Kyriaki Vavougyiou, Christos Papadopoulos, Nikolaos Eleftheriadis, Primož Šket, Demeter Tzeli, Tuomas Niemi-Aro, Anastasia Detsi, Thomas Mavromoustakos

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Development of a Sustainable Flexible Humidity Sensor Based on <i>Tenebrio molitor</i> Larvae Biomass-Derived Chitosan by Ezekiel Edward Nettey-Oppong, Riaz Muhammad, Emmanuel Ackah, Hojun Yang, Ahmed Ali, Hyun-Woo Jeong, Seong-Wan Kim, Young-Seek Seok, Seung Ho Choi

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Ab-initio trained machine learning potential for MAX compound Ti2AlC: construction, validation, and study of non linear elasticity by Aishwaryo Ghosh, Amitava Moitra, Tanusri Saha-Dasgupta

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Morphology of Graphene Aerogel as the Key Factor: Mechanical Properties Under Tension and Compression by Elizaveta Rozhnova, Julia Baimova

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Simulation of Surface Segregation in Nanoparticles of Pt-Pd Alloys by Jose Brito Correia, Ana Isabel de Sá

Subjects: “…molecular dynamics…”
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