Výsledky vyhledávání - "Molecular Dynamics Simulation"

Molecular dynamics simulation studies of novel β-lactamase inhibitor Autor Ul Haq, Farhan, Abro, Asma, Raza, Saad, Liedl, Klaus R., Azam, Syed Sikander

“…[Display omitted] •Time dependent behavior of NDM-1 using Molecular dynamic simulations…”
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Molecular dynamics simulation of proteins under high pressure: Structure, function and thermodynamics Autor Hata, Hiroaki, Nishiyama, Masayoshi, Kitao, Akio

“…Molecular dynamics (MD) simulation is well-recognized as a powerful tool to investigate protein structure, function, and thermodynamics. MD simulation is also…”
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Molecular dynamics simulation of hydrogen diffusion into brine: Implications for underground hydrogen storage Autor Kalati, Seyedeh Saba, Pour Khiabani, Nahid, Ayatollahi, Shahab, Mahani, Hassan, Zivar, Davood, Esmaeilbeig, Mohammad Amin

“… In this paper, molecular dynamics simulations at realistic conditions were conducted to calculate these coefficients in various brines, particularly those containing divalent salts…”
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Molecular dynamics simulation-guided drug sensitivity prediction for lung cancer with rare EGFR mutations Autor Ikemura, Shinnosuke, Yasuda, Hiroyuki, Matsumoto, Shingo, Kamada, Mayumi, Hamamoto, Junko, Masuzawa, Keita, Kobayashi, Keigo, Manabe, Tadashi, Arai, Daisuke, Nakachi, Ichiro, Kawada, Ichiro, Ishioka, Kota, Nakamura, Morio, Namkoong, Ho, Naoki, Katsuhiko, Ono, Fumie, Araki, Mitsugu, Kanada, Ryo, Ma, Biao, Hayashi, Yuichiro, Mimaki, Sachiyo, Yoh, Kiyotaka, Kobayashi, Susumu S, Kohno, Takashi, Okuno, Yasushi, Goto, Koichi, Tsuchihara, Katsuya, Soejima, Kenzo

“…) as a first-line treatment. To tackle this problem, we applied a molecular dynamics simulation-based model to predict the sensitivity of rare EGFR mutants to EGFR-TKIs…”
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Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulation Studies of Nonaqueous Lithium Ion Battery Electrolytes Autor Lim, Joonhyung, Lee, Kyung-Koo, Liang, Chungwen, Park, Kwang-Hee, Kim, Minjoo, Kwak, Kyungwon, Cho, Minhaeng

“…Lithium ion battery (LIB) technology is undoubtedly indispensable to modern life. However, despite enormous and extended effort to improve LIB performance, our…”
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Effect of twins on scratching behavior of nanotwinned diamond: A molecular dynamics simulation Autor Chen, Junyun, Zhang, Wanxue, Tong, Ke

“… to single-crystal diamond. Remarkable achievements have been achieved in understanding the mechanical properties and deformation mechanism when nanotwinned diamonds are subject to compression, fracture, or indentation…”
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Tensile responses of polycrystalline Mo via molecular dynamics simulation: Grain size and temperature effects Autor Hu, Yiqun, Xu, Jianfei, Su, Lei, Zhang, Yuhang, Ding, Suhang, Shen, Yanhua, Xia, Re

“…Polycrystalline Mo has excellent application prospects in micro-nano devices, and its mechanical properties play an essential role in the application. A series…”
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Phase Transformation, Twinning, and Detwinning of NiTi Shape-Memory Alloy Subject to a Shock Wave Based on Molecular-Dynamics Simulation Autor Wang, Man, Jiang, Shuyong, Zhang, Yanqiu

“…–titanium shape-memory alloy (NiTi SMA) under the action of a shock wave are studied using a molecular-dynamics simulation…”
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Molecular dynamics simulation research on the interaction between plasma and living organisms: A comprehensive review Autor Li, Yan, Tan, Shihao, Liu, Dawei, Zhang, Yuantao

“…In recent years, plasma biomedicine has developed into a new interdisciplinary subject…”
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Exploring hydrophobicity or hydrophilicity of borophene surface via reactive molecular dynamics simulation Autor Foroutan, Masumeh, Sababkar, Mahnaz, Bavani, Borhan Mostafavi

“… Given the current lack of experimental studies on the interaction between water and the borophene surface, molecular dynamics simulation offers a valuable approach for predicting…”
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Research Status of Molecular Dynamics Simulation of Metallic Ultrasonic Welding Autor Hu, Yu, Li, Huan

“… However, its process parameters are subject to multiple influencing factors. Molecular dynamics simulations enable the detailed visualization of material interactions and structural changes at atomic/molecular levels during ultrasonic welding…”
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Femtosecond laser sintering Al nanoparticles: A multiscale investigation of combined molecular dynamics simulation and two-temperature model Autor Guo, Jianwu, Ji, Pengfei, Jiang, Lan, Lin, Gen, Meng, Yu

“…The sintering process of Al nanoparticles subject to femtosecond laser irradiation is investigated by using a multiscale approach combining molecular dynamics simulation at atomistic scale and two…”
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Synthesis and preparation of thermoplastic silicone elastomer and molecular dynamics simulation of self healing and mechanical properties Autor Fei, Fan, Chai, Xin, Hu, Wanying, Lu, Wentong, Tian, Hao, Wang, Jincheng

“… Consequently, it is crucial to strike a balance between the desired mechanical properties and the self-healing capabilities when investigating this subject matter…”
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Molecular dynamics simulation of displacement cascades in α-Fe: A critical review Autor Malerba, L.

“…-Fe using a many-body potential was published by Calder and Bacon [J. Nucl. Mater. 207 (1993) 25]. Since then, a large body of literature data has been produced on the subject using different interatomic potentials…”
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Molecular dynamics simulation study on the mechanism of nanoparticle dispersion stability with polymer and surfactant additives Autor Xu, Na, Lv, Yaodong, Zhang, Laiqiang, Zhang, Shiwen, Li, Xin, Liu, Fei, Li, Zixuan, Zhang, Wei

“… Coarse-grained molecular dynamics simulations are carried out to research the self-assembly behaviors of the nanoparticles, PEO (polyethylene oxide) and OTAC…”
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Investigation of additives nanoparticles and sphere barriers effects on the fluid flow inside a nanochannel impressed by an extrinsic electric field: A molecular dynamics simulation Autor Asgari, Alitaghi, Nguyen, Quyen, Karimipour, Arash, Bach, Quang-Vu, Hekmatifar, Maboud, Sabetvand, Roozbeh

“…In this paper, MD technique was employed to predict the atomic barrier impact on H2O/Copper nanofluid dynamic manner in existence of outer electric subject…”
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Cross-reactivity of two human IL-6 family cytokines OSM and LIF explored by protein-protein docking and molecular dynamics simulation Autor Du, Qingqing, Qian, Yan, Xue, Weiwei

“…Oncostatin M (OSM) and leukemia inhibitory factor (LIF) are two important pro-inflammatory cytokines of the interleukin-6 (IL-6) family. The two cytokines…”
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Molecular dynamics simulation based design of biomimetic membrane with artificial water channels Autor Kali, Ritwick, Andini, Erha, Milner, Scott T.

“…Inspired by nature’s design of pore proteins embedded in cell membranes, synthetic pore molecules embedded in self-assembled amphiphilic block copolymer membranes are the subject of intensive current research…”
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Molecular dynamics simulation of nanosized water droplet spreading in an electric field Autor Song, F H, Li, B Q, Liu, C

“…Molecular dynamics (MD) simulations are performed for the spreading of a nanosized water droplet on a solid substrate subject to a parallel electric field…”
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Janus Silica Nanoparticles at Three-Phase Interface of Oil–Calcite–Electrolyte Water: Molecular Dynamics Simulation Autor Tohidi, Zahra, Jafari, Arezou, Omidkhah, Mohammadreza

“…) method and has been the subject of many researches in recent years. Despite its increasing applications, there is not enough information on the mechanisms and microscopic aspects of nanoparticle performance in EOR processes…”
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