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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Molecular dynamics simulation of wild and mutant proteasome subunit beta type 8 (PSMB8) protein: Implications for restoration of inflammation in experimental autoimmune encephalomy... by Shamrat Kumar Paul, Md Saddam, Nisat Tabassum, Mahbub Hasan

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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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Modeling the influence of external heat flux on thermal characteristics of the silica aerogel/paraffin in a cylindrical atomic duct by Lishan Geng, Ali B.M. Ali, Shahram Babadoust, Anjan Kumar, Barno Abdullaeva, Rasha Abed Hussein, Soheil Salahshour, Sh Esmaeili

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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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Experimental investigation and molecular simulation of the damage process of alkali-activated slag at high temperatures by Zhongzhe Zhang, Hua Yin, Yongsheng Ji, Yanpeng Zhao, Mingming Ma

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"Molecular dynamics comparative study on properties of different fiber-reinforced nitrile rubbers" by SU Yu-hao1, LI Yun-long1, WANG Shi-jie1, NIE Rui2

Subjects: “…fiber， nitrile rubber，reinforcement，molecular dynamics simulation， mechanical property， interfacial bonding performance，…”
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Investigation the CMP process of 6 H-SiC in H2O2 solution with ReaxFF molecular dynamics simulation by Yanzhang Gu, Kaiping Feng, Lanxing Xu, Liang Zhao, Tianchen Zhao, Binghai Lyu

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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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An integrative analysis reveals cancer risk associated with artificial sweeteners by Jumin Xie, Ying Zhu, Zixuan Yang, Zhang Yu, Mingzhi Yang, Qingzhi Wang

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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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Mechanistic insights into endosomal escape by sodium oleate-modified liposomes by Ebrahim Sadaqa, Satrialdi, Fransiska Kurniawan, Diky Mudhakir

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Shock wave dynamics in nanoporous tungsten and molybdenum via molecular dynamics simulations: Insights into thermodynamic and structural evolution by Yiqun Hu, Zhenhai Li, Xiumin Xu, Yuhang Zhang, Re Xia

Subjects: “…Molecular dynamics…”
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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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