STUDY OF THE THERMAL STABILITY OF BARNASE PROTEIN MUTANTS WITH MOLKERN SOFTWARE by E. S. Fomin, N. A. Alemasov

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Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software by Ximeng Zhu, Yongchun Wei, Xiaogang Liu

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Lucidin from <i>Rubia cordifolia</i> Outperforms FDA-Approved Lapatinib as a Potential Multitargeted Candidate for Breast Cancer Signalling Proteins by Akram Ahmed Aloqbi, Hadil Alahdal, Amany I. Alqosaibi, Mashael M. Alnamshan, Ibtesam S. Al-Dhuayan, Ahood A. Al-Eidan, Hind A. S. Alzahrani, Nouf K. ALaqeel, Fatmah Hazza Alsharif, Abeer Al Tuwaijri

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Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling by Alexander Landa, Per Söderlind, John Roehling, Joseph T. McKeown

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Evaluation and mechanism investigations of titanium-fire inclusiveness in aeroengine compressor by MI Guangbao, SUN Ruochen, QIU Yuehai, DONG Fuli

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A Theoretical Study on the Efficacy and Mechanism of Combined YAP-1 and PARP-1 Inhibitors in the Treatment of Glioblastoma Multiforme Using Peruvian Maca <i>Lepidium meyenii</i> by Albert Gabriel Turpo-Peqqueña, Sebastian Luna-Prado, Renato Javier Valencia-Arce, Fabio Leonardo Del-Carpio-Carrazco, Badhin Gómez

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Mining versatile feruloyl esterases: phylogenetic classification, structural features, and deep learning model by Liang Guo, Yuxin Dong, Deyong Zhang, Xinrong Pan, Xinjie Jin, Xinyu Yan, Yin Lu

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Molecular dynamics simulation of temperature and concentration distribution at liquid-gas interface during liquid air storage process by Zhanping You, Menghan Cheng, Changjie Ma, Yufei Xiao, Xuemin Zhao, Camila Barreneche, Xiaohui She

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Molecular dynamics simulation of film water thickness and properties at different interfaces in partially saturated frozen soil systems by Shuting Ji, Sergio Andres Galindo Torres, Jinfeng Chen, Liang Lei, Ling Li

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Multi-stage structure-based virtual screening approach combining 3D pharmacophore, docking and molecular dynamic simulation towards the identification of potential selective PARP-1... by Mahmoud A. El Hassab, Wagdy M. Eldehna, Ghaneya S. Hassan, Sahar M. Abou-Seri

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Screening of SIRT2 inhibitors from natural product databases using computer-aided drug design and molecular dynamics simulation by Tianyi Liu, Hongli Yin, Xue Dong, Qingyang Hu, Xuejiao Hu, Wenxin Yan, Huanhuan Wang, Zhong Li

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Topological graphs: a review of some of our achievements and perspectives in physical chemistry and homogeneous catalysis by Bougueroua, Sana, Aboulfath, Ylène, Cimas, Alvaro, Hashemi, Ali,  Pidko, Evgeny A., Barth, Dominique, Gaigeot, Marie-Pierre

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Thermal behavior of silica aerogel-paraffin nanocomposites in a nanochannel under varying magnetic fields: A molecular dynamics study by Yi Ru, Ali B.M. Ali, Shahram Babadoust, Rasha Abed Hussein, Mohammed Al-Bahrani, Barno Abdullaeva, Soheil Salahshour, S. Mohammad Sajadi, Sh Esmaeili

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Residue-resolved insights into the stabilization of therapeutic proteins by excipients: A case study of two monoclonal antibodies with arginine and glutamate by Tobias M. Prass, Patrick Garidel, Lars V. Schäfer, Michaela Blech

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Mathematical Modeling of Properties and Structures of Crystals: From Quantum Approach to Machine Learning by Grzegorz Matyszczak, Christopher Jasiak, Gabriela Rusinkiewicz, Kinga Domian, Michał Brzozowski, Krzysztof Krawczyk

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Indirubin-3′-oxime as a dual-action agent: mitigating heat-induced male infertility in Drosophila melanogaster and inhibiting soluble epoxide hydrolase by Nguyen Viet Phong, Hyo-Sung Kim, Yan Zhao, Eunbyul Yeom, Seo Young Yang

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Synergistic mixture of Parthenium hysterophorus L. extract and potassium iodide as a novel efficient composite inhibitor on steel corrosion in sulfuric acid by Hao Wu, Shuduan Deng, Dandan Shao, Gaofei Wei, Juan Xu, Xianghong Li

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Effect of NH4+ on the hydrothermal formation of calcium sulfate hemihydrate whiskers from fluorogypsum by Jianping Zhu, Qilin Wang, Zuolin Wang, Haixia Liu, Huachun Yang, Surendra P. Shah, Yadong Bian

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Effects of Machining Parameters on Abrasive Flow Machining of Single Crystal γ-TiAl Alloy Based on Molecular Dynamics by Junye Li, Chao Song, Xin Du, Hongcai Xie, Jinghe Zhao, Ying Chen

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Molecular Simulation of Graphene Growth Reactions at Various Temperatures Derived from Benzene in Coal Tar Aromatic Hydrocarbons by Shuhan Zhao, Zhongyang Luo, Mengxiang Fang, Qinhui Wang, Jianmeng Cen

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