Leveraging computational approaches in identifying novel HER-2 + breast cancer potential therapeutics: integrating virtual screening and molecular dynamics simulation by Olawale Quadri Bolaji, Temitope Isaac Adelusi, Taiwo Ooreoluwa Ojo, Ibrahim Damilare Boyenle, Abdul-Quddus Kehinde Oyedele, Taiwo Temitope Ogunjobi, Adegboye Oyewole Oyaronbi, Sukurat Oluwatoyin Ayoola, Abdeen Tunde Ogunlana

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Development of a Neuroevolution Machine Learning Potential of Al-Cu-Li Alloys by Fei Chen, Han Wang, Yanan Jiang, Lihua Zhan, Youliang Yang

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The multi-target mechanism of action of Selaginella doederleinii Hieron in the treatment of nasopharyngeal carcinoma: a network pharmacology and multi-omics analysis by Huaguo Liang, Caifu Fang, Meng Qiu

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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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In-silico study of E169G and F242K double mutations in leucine-rich repeats (LRR) polygalacturonase inhibiting protein (PGIP) of Gossypium barbadense and associated defense mechani... by Sneha Murmu, Mayank Rashmi, Dipak T. Nagrale, Tejasman Kour, Mahender Kumar Singh, Anurag Chaurasia, Santosh Kumar Behera, Raja Shankar, Rajiv Ranjan, Girish Kumar Jha, Shailesh P. Gawande, Neelakanth S. Hiremani, Y. G. Prasad, Sunil Kumar

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Comparative Modeling and Molecular Dynamics Simulation of Substrate Binding in Human Fatty Acid Synthase: Enoyl Reductase and β-Ketoacyl Reductase Catalytic Domains by Arun John, Vetrivel Umashankar, Subramanian Krishnakumar, Perinkulam Ravi Deepa

Subjects: “…β-ketoacyl reductase molecular dynamics simulation…”
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SIMULATION AND ANALYSIS OF TOOTH ENGAGEMENT PRESSURE OF SYNCHRONOUS BELT (MT) by FU JianNan, LI GuoFu, YE CunHao

Subjects: “…Rigid-flexible coupling dynamics simulation…”
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Identification of Novel LCN2 Inhibitors Based on Construction of Pharmacophore Models and Screening of Marine Compound Libraries by Fragment Design by Ningying Zheng, Xuan Li, Nan Zhou, Lianxiang Luo

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Conformational Dynamics of Mitochondrial Inorganic Pyrophosphatase hPPA2 and Its Changes Caused by Pathogenic Mutations by Ekaterina Bezpalaya, Svetlana Kurilova, Nataliya Vorobyeva, Elena Rodina

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Cutting-edge Bioinformatics strategies for synthesizing Cyclotriazadisulfonamide (CADA) analogs in next-Generation HIV therapies by Jay Gabriel B. Larga, Wrynan T. Munabirul, Abu Tayab Moin, Md Maisum Sarwar Jyoti, Mst Sanjida Nasrin, Minhaz Abdullah Al Mueid, Abdul Ahad, Anwar Parvez, Mst Sabrina Yeasmin, Rupali M. Barhate, Rajesh B. Patil, Margel C. Bonifacio

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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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Computational Fluid Dynamics Simulation and Analysis of Non-Newtonian Drilling Fluid Flow and Cuttings Transport in an Eccentric Annulus by Muhammad Ahsan, Shah Fahad, Muhammad Shoaib Butt

Subjects: “…computational fluid dynamics simulation…”
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Mining scraper conveyor sprocket replacement and repair evaluation method by LIU Huifeng, GAO Zhong, ZHAO Lijia

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Efficient adsorption of ofloxacin in a novel nanocomposite formed by nano-hexagonal boron nitride fused with zeolite imidazolite skeleton-8: Experimental and molecular dynamics sim... by Zefang Huang, Yuankai Hong, Yiqun Cui, Huiying Guo, Yan Long, Jinshao Ye

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Structural bioinformatics for rational drug design by Soroush Mozaffari, Agnethe Moen, Che Yee Ng, Gerry A.F. Nicolaes, Kanin Wichapong

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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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Engineering and design of a COF-coated probe for the detection and removal of flumequine and enrofloxacin antibiotics in foodstuffs: a molecular dynamics simulation approach by Alireza Nakhaei, Heidar Raissi, Maryam Alaei, Farzaneh Farzad

Subjects: “…Classical molecular dynamics simulation…”
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Mechanism and Characterization of Bicomponent-Filler-Reinforced Natural Rubber Latex Composites: Experiment and Molecular Dynamics (MD) by Zhipeng Feng, Hongzhou Zhu, Bo Hu, Huabin Chen, Yong Yan

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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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New Algorithm of Tooth Profile Shift Coefficient of Hy-Vo Silent Chain based on Meshing Variation by Lichi An, Yabing Cheng, Wang Gao, Yang Li, Xinyue Li

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