Growth kinetics of sintering neck and particle rotation mechanism of silver nanoparticles by molecular dynamics simulation and in-situ TEM observation by Peng Wu, Jiayun Feng, Yiping Wang, Geng Li, Zirui Tong, Shang Wang, Yongchun Zou, Yanhong Tian

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THE STUDY OF SIZE EFFECTS ON MECHANICAL PROPERTIES AND DEFECTS EVOLUTION IN NANO ALUMINUM BASED ON MOLECULAR DYNAMICS SIMULATION by WANG LuSheng, DING Jun, SONG Kun, LIU Bo, HUANG Xia

Subjects: “…Molecular dynamics…”
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Anticonvulsant Effects of Synthetic <i>N</i>-(3-Methoxybenzyl)oleamide and <i>N</i>-(3-Methoxybenzyl)linoleamide Macamides: An In Silico and In Vivo Study by Karin Jannet Vera-López, Jorge Alberto Aguilar-Pineda, Rodrigo Martín Moscoso-Palacios, Gonzalo Davila-Del-Carpio, José Luis Manrique-Murillo, Badhin Gómez, Minerva González-Melchor, Rita Nieto-Montesinos

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Atomistic simulations of PAP248-286 peptide oligomerization by A.O. Nikitina, A.R. Yulmetov, A.M. Kusova, V.V. Klochkov, D.S. Blokhin

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Unified description of thermal and nonthermal laser-induced ultrafast structural changes in materials by Bernd Bauerhenne, Martin E. Garcia

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Strengthening nanostructured metals through dynamic recovery by Amanda P. Carvalho, Aoyan Liang, Megumi Kawasaki, Livia Cupertino-Malheiros, Paulo S. Branicio, Roberto B. Figueiredo

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Molecular Dynamics Investigation of the Mechanical Properties of Germanium Reinforced with Iron Nanoparticles at Different Speeds by Majid Samadiyan, Masoud Ajri

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Study on Crack Resistance Mechanism of Helical Carbon Nanotubes in Nanocomposites by Zhiwu Bie, Xuefeng Liu, Yajie Deng, Xian Shi, Xiaoqiao He

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Coarse-graining amorphous plasticity: impact of rejuvenation and disorder by Tyukodi, Botond, Barbot, Armand, García-García, Reinaldo, Lerbinger, Matthias, Patinet, Sylvain, Vandembroucq, Damien

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The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention by Arief Ihsanul, Sunnardianto Gagus Ketut, Khairi Syahrul, Saputri Wahyu Dita

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Multiple ligands simultaneous molecular docking and dynamics approach to study the synergetic inhibitory of curcumin analogs on ErbB4 tyrosine phosphorylation by La Ode Aman, Netty Ino Ischak, Teti Sutriyati Tuloli, Arfan Arfan, Aiyi Asnawi

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Novel insight into the microstructure evolution and defect formation of nano-polycrystalline CoCrFeNi HEA during vacuum hot-pressing sintering by Bowen Dong, Liwei Chen, Zhenpeng Wu, Jinchuan Jie

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Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study by Bakul Akter, Silvia Aishee, Abdullah Hridoy, Md. Mehedi Hasan Pulok, Mohammad Ariful Islam, Antu Biswas, Aurna Patwary, Majedul Hoque, MD. Sazidul Islam, Md. Nipatul Hasan Nirob, Faisal Islam Chowdhury, Monir Uzzaman

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Structural Analysis of Recombinant Human Preproinsulins by Structure Prediction, Molecular Dynamics, and Protein-Protein Docking by Sung Hun Jung, Chang-Kyu Kim, Gunhee Lee, Jonghwan Yoon, Minho Lee

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Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study by Redouane Rebai, Luc Jasmin, Abdennacer Boudah

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Deciphering CSU pathogenesis: Network toxicologyand molecular dynamics of DOTP exposure by Fang Cao, Cui Guo, Jing Guo

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In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition by Priscila Goes Camargo, Helena Tiemi Suzukawa, Patrícia Morais Lopes Pereira, Mariana Luiza Silva, Fernando Macedo Jr, Magaly Girão Albuquerque, Carlos Rangel Rodrigues, Sueli Fumie Yamada-Ogatta, Camilo Henrique da Silva Lima, Marcelle de Lima Ferreira Bispo

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Identification of natural phytochemicals as AKT2 inhibitors using molecular docking and dynamics simulations as potential cancer therapeutics by Jibon Kumar Paul, Mahir Azmal, Md Naimul Haque Shohan, Mohua Mrinmoy, ANM Shah Newaz Been Haque, Omar Faruk Talukder, Ajit Ghosh

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Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects by Gorynina, Olga, Legoll, Frédéric, Lelièvre, Tony, Perez, Danny

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In silico evaluation of missense SNPs in cancer-associated Cystatin A protein and their potential to disrupt Cathepsin B interaction by Shafaat Hossain, Omar Hamza Bin Manjur, Mst Sharmin Sultana Shimu, Tamanna Sultana, Mustafizur Rahman Naim, Shahariar Siddique, Abdullah Al Mamun, Md Miftaur Rahman, Md Abu Saleh, Md Rakibul Hasan, Tania Rahman

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