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2025	Identification of N‐(2‐(1H‐indol‐3‐yl) ethyl)‐N‐benzylacrylamide as Novel Aurora Kinase A Inhibitor for Cancer Therapy: Virtual Screening, Synthesis, MD Simulation, and In Vitro Validation ChemistrySelect Ketki Rani, Avijit Mazumder, Manish K. Gupta, Shweta Mishra
2025	Discovery of novel potential 11β-HSD1 inhibitors through combining deep learning, molecular modeling, and bio-evaluation Molecular Diversity Xiaodie Chen, Liang Zou, Lu Zhang, Jiali Li, Rong Liu, Yueyue He, Mao Shu, Kuilong Huang
2025	Discovering Lassa virus nucleoprotein inhibitors via in silico drug repositioning approach Journal of Biomolecular Structure and Dynamics Handan Şimşek, Şeref Gül
2023	The Importance of the Pyrazole Scaffold in the Design of Protein Kinases Inhibitors as Targeted Anticancer Therapies Molecules George Mihai Nitulescu, Gheorghe Stancov, Oana Cristina Seremet, Georgiana Nitulescu, Dragos Paul Mihai, Cosmina Gabriela Duta-Bratu, Stefania Felicia Barbuceanu, Octavian Tudorel Olaru
2023	Theoretical Studies on Selectivity of HPK1/JAK1 Inhibitors by Molecular Dynamics Simulations and Free Energy Calculations International Journal of Molecular Sciences Huizhen Ge, Chunchao Tang, Yiting Pan, Xiaojun Yao
2023	Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations Molecules Lifei Wang, Yan Wang, Yingxia Yu, Dong Liu, Juan Zhao, Lulu Zhang
2021	A computational analysis of the binding free energies of apoptosis signal-regulating kinase 1 inhibitors from different chemotypes Molecular Simulation Galyna P. Volynets, Larysa V. Pletnova, Vladislav M. Sapelkin, Oleksandr V. Savytskyi, Sergiy M. Yarmoluk
2021	A series of molecular modeling techniques to reveal selective mechanisms of inhibitors to β-Site amyloid precursor protein cleaving enzyme 1 (BACE1) and β-site amyloid precursor protein cleaving enzyme 2 (BACE2) Journal of Biomolecular Structure and Dynamics Shipeng Li, Hexiang Zhao, Jinghui Li, Jiajia Hao, Hualin Yu
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