C. perfringens enterotoxin-claudin pore complex: Models for structure, mechanism of pore assembly and cation permeability by Santhosh Kumar Nagarajan, Joy Weber, Daniel Roderer, Jörg Piontek

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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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Natural Product Identification and Molecular Docking Studies of Leishmania Major Pteridine Reductase Inhibitors by Moses N. Arthur, George Hanson, Emmanuel Broni, Patrick O. Sakyi, Henrietta Mensah-Brown, Whelton A. Miller, Samuel K. Kwofie

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Novel coumarin-based acetohydrazide-1,2,3-triazole derivatives as urease enzyme inhibitors: Synthesis, in vitro evaluation, and molecular dynamics simulation studies by Hassan Sepehrmansourie, Mohammad Azimi, Ahmad Ebadi, Gholamabbas Chehardoli, Mohammad Ali Zolfigol, Massoud Amanlou, Mohammad Nazari Montazer, Mohammad Mahdavi, Zahra Najafi

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Li+ diffusion in crystalline lithium silicides: influence of intrinsic point defects by Christoph Kirsch, Christian Dreßler, Daniel Sebastiani

Subjects: “…first principles molecular dynamics simulations…”
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Discovering broad-spectrum inhibitors for SARS-CoV-2 variants: a cheminformatics and biophysical approach targeting the main protease by Safar M. Alqahtani

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Dimer Is Not Double: The Unexpected Behavior of Two-Floor Peptide Nanosponge by Grazia Maria Lucia Messina, Marta De Zotti, Alvaro S. Siano, Claudia Mazzuca, Giovanni Marletta, Antonio Palleschi

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Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning by Baerlike Wujieti, Mingtian Hao, Erxia Liu, Luqi Zhou, Huanchao Wang, Yu Zhang, Wei Cui, Bozhen Chen

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Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach by Mohammad Sadegh Sadeghi Googheri, Davide Campagnol, Paolo Ugo, Samira Hozhabr Araghi, Najmeh Karimian

Subjects: “…molecular dynamics simulations…”
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Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries by Hiroaki Tatsumi, C.R. Kao, Hiroshi Nishikawa

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HA198 mutations in H9N2 avian influenza: molecular dynamics insights into receptor binding by Rui Zhu, Rui Zhu, Rui Zhu, Jie Wu, Ruiying Chen, Mo Zhou, Mo Zhou, Mo Zhou, Shinuo Cao, Shinuo Cao, Shinuo Cao, Zhi Wu, Zhi Wu, Zhi Wu, Ligang Wang, Lei Zhang, Shanyuan Zhu, Shanyuan Zhu, Shanyuan Zhu

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Leveraging Non-Covalent Adaptable Networks to Stabilize Drug-Polymer Systems in Supersaturated Solutions: A Computational and Experimental Approach by Arif Budiman, Taufik Muhammad Fakih, Sandra Megantara, Muchtaridi Muchtaridi, Diah Lia Aulifa

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A strategy to improve the adsorption capacity of OPs-dye pollutants from the aqueous environment using adsorbents based on 2D transition metal carbides (V2CTx) by Ali Bina, Heidar Raissi

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Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular simulations by Nisarg Rana, Priyanka Solanki, Rukmankesh Mehra, Anu Manhas

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Research Progress on Nano-Confinement Effects in Unconventional Oil and Gas Energy—With a Major Focus on Shale Reservoirs by Guo Wang, Rui Shen, Shengchun Xiong, Yuhao Mei, Qinghao Dong, Shasha Chu, Heying Su, Xuewei Liu

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pH‐Dependent Assembly and Stability of Toll‐Like Receptor 3/dsRNA Signaling Complex: Insights from Constant pH Molecular Dynamics and Metadynamics Simulations by Penghui Li, Mingsong Shi, Yibo Wang, Qiong Liu, Xiubo Du, Xiaohui Wang

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Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

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Molecular Dynamics Insights into Peptide-Based Tetrodotoxin Delivery Nanostructures by Shenghan Song, Xinyu Xia, Temair Shorty, Tongtong Li, Amy O. Stevens, Chao Zhao, Yi He

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