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Eugeny I. German, Shulun B. Tsydypov, Michael I. Ojovan and Migmar V. Darmaev
The research presented in this paper can be used to develop methods for determining optimal conditions for thermal and baric synthesis of materials.
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Mingyan Hou, Kai Zheng, Fenghong Chu, Youhua Jiang, Chuankai Yang, Chao Jiang and Liang Xue
Proteins undergo a series of conformational changes when affected by the applied electric field, which changes their functions and properties. The conformational changes in proteins in various electric fields are different due to their internal structure...
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Elliasu Y. Salifu, Mbuso A. Faya, James Abugri and Pritika Ramharack
Cancer remains a major challenge in the field of medicine, necessitating innovative therapeutic strategies. Mitogen-activated protein kinase (MAPK) signaling pathways, particularly Extracellular Signal-Regulated Kinase 1 and 2 (ERK1/2), play pivotal role...
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Romain Amyot, Noriyuki Kodera and Holger Flechsig
Simulation of atomic force microscopy (AFM) computationally emulates experimental scanning of a biomolecular structure to produce topographic images that can be correlated with measured images. Its application to the enormous amount of available high-res...
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Pavel V. Zakharov, Elena A. Korznikova, Artem A. Izosimov and Andrey S. Kochkin
This study examines the mechanism of nonlinear supratransmission (NST), which involves the transfer of disturbance to discrete media at frequencies not supported by the structure. We considered a model crystal with A3B stoichiometry. The investigation wa...
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Arseny M. Kazakov, Azat V. Yakhin, Elvir Z. Karimov, Rita I. Babicheva, Andrey A. Kistanov and Elena A. Korznikova
A molecular dynamics (MD) simulation method is used to investigate the effect of grain boundary (GB) segregation on the deformation behavior of bicrystals of equiatomic nanoscale CoCrCuFeNi high-entropy alloy (HEA). The deformation mechanisms during shea...
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Shining Lyu, Youshan Gao, Aihong Wang and Yiming Hu
In this research, a multi-scale representative volume element method is introduced that combines the temperature and stress fields to analyze the force field distribution around microcracks in low-carbon steel using a combination of molecular dynamics an...
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Bin Ma, Yunfan Chu, Xiaolin Huang and Bai Yang
The performance indicators of concrete are mainly determined by the interface characteristics between cement hydration slurry and aggregates. In this study, molecular dynamics technology was used to evaluate the effect of the interfacial water content on...
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Yu Wang, Baozhu Dong, Dong Wang, Xinyu Jia, Qian Zhang, Wanyou Liu and Hongyou Zhou
(-)-Spirobrassinin, a glucosinolate compound from Brassicaceae plants, has shown inhibitory effects on weeds. However, its specific target sites are not well explored. This study used molecular docking, molecular dynamics simulations, and biological expe...
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Li Li, Yujie Wei, Qi Feng, Fang Liu, Bin Liu and Beichen Pu
Molecular dynamics (MD) is an important method for studying the molecular and atomic scale of cement (geopolymer)-based composites which provides an effective method for the optimal design of cementitious materials. In this paper, the research progress o...
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