Modeling and simulation of mechanical and physical properties of Barium orthotitanate (Ba2TiO4) composite by Materials Studio ( MS) by Najat A. Dahham, Abdullah Hamoud Fares, Khaled Abdullah Najem

Subjects: “…Molecular dynamic…”
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Prediction of influence of helical structure on shape memory behavior of thermosetting resin useing molecular dynamics simulation by Shuaijiang Ma, Qi Zhang, Xuyan Li, Jilei Xu, Ping Chen

Subjects: “…Molecular dynamic…”
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Molecular Dynamics Simulation Study of Stabilizer Association with the Val122Ile Transthyretin Variant by Kevin Morris, John DeSalvo, Iman Deanparvar, Lucus Schneider, Kaleigh Leach, Matthew George, Yayin Fang

Subjects: “…molecular dynamic simulation…”
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Monochlorotriazinyl-β-cyclodextrin as a promising nanocarrier for pH-responsive doxorubicin delivery: Simulation and experimental validation by Fatemeh Zamani, Mohammad Dinari, Ali Yazdani, Parvin Asadi

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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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In-Silico Investigation of PAI-1 Structural Changes in Active Forms of The Protein by Kaveh Haji-Allahverdipoor

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Using graph neural network and symbolic regression to model disordered systems by Ruoxia Chen, Mathieu Bauchy, Wei Wang, Yizhou Sun, Xiaojie Tao, Jaime Marian

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Development of a novel multiepitope vaccine against Menangle virus (MenV) using in-silico approaches by targeting its transmembrane proteins by Muhammad Naveed, Adeeba Ali, Tariq Aziz, Noor Fatima, Sonia Amjad, Furrmein Fatima, Ayaz Ali Khan, Metab Alharbi, Thamer H. Albekairi, Abdullah F. Alasmari

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Condensation and thermophysical properties of ethylene glycol + water using molecular dynamic simulations by Misbah Khan, Muhammad Asif Shakoori, Syed Ali Raza

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Studying the Inhibitory Activity of Novel Series Compounds for Parkinson’s Disease Using a Molecular Docking Method by Rania Kherachi, Daoud Ismail, Merzaka Mettai, Ferdaous Hasni, Melkemi Nadjib

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Potential of Sivelestat for Pulmonary Arterial Hypertension Treatment: Network Pharmacology-Based Target Identification and Mechanistic Exploration by Deng X, Qiu P, Li X, Hu Y, Que Q, Zhang K, Deng T, Liu Y

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The inhibitory activities of two compounds from Securidaca longepedunculata Fresen on the acetylcholinesterase from wheat pest Schizaphis graminum Rondani: in silico analysis by Rasmané Guiré, Pousbila Salo, Eliasse Zongo, Mohamed Fawzy Ramadan, Benjamin Kouliga Koama, Roland Nag-Tiero Meda, Fahad Al-Asmari, Muhammad Abdul Rahim

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Traditional Chinese medicine-based therapeutics for Pediatric pneumonia-related acute lung injury and acute respiratory distress syndrome by Yuexin Pan, Shalesh Gangwar, Mohamed Abbas, Khalid Raza

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Nanoscale thermal transport at metal-semiconductor interfaces: size-dependent exponential scaling by M Zeeshan Siddique, Jaber Al Hossain, BoHung Kim

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Design, synthesis, biological assessments and computational studies of 3-substituted phenyl quinazolinone derivatives as promising anti-cancer agents by Maryam Moghtader Mansouri, Leila Emami, Zahra Rezaei, Soghra Khabnadideh

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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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Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulatio... by Reda G. Yousef, Albaraa Ibrahim, Mohamed M. Khalifa, Wagdy M. Eldehna, Ibraheem M. M. Gobaara, Ahmed B. M. Mehany, Eslam B. Elkaeed, Aisha A. Alsfouk, Ahmed M. Metwaly, Ibrahim H. Eissa

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Identification and assessment of hub genes and miRNAs coregulatory associated with immune infiltrations and drug interactions in latent tuberculosis based on MicroarrayData analysi... by PhongSon Dinh, ChauMyThanh Tran, ThiPhuongHoai Dinh, Hai-Anh Ha, Aigul Utegenova, Awais Ali, Abdulaziz Alamri

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Characterizations and molecular dynamic simulations of broad biologically active arylidene and Quinoxaline cellulose derivatives by Mohamed S. Hasanin, Ahmed A. El-Rashedy, Ahmed K. El-Ziaty, Eslam M. Abbass, Samir Kamel

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Interfacial Characteristics of Graphene/Polymer Nanocomposites by Molecular Dynamics Simulation and Evaluating Effects of that on Mechanical Properties of Nanocomposites by FEM by Hamed Afzali Alvars

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