Study of Interface Adhesion Between Polyurethane and Aggregate Based on Surface Free Energy Theory and Molecular Dynamics Simulation by Zengping Zhang, Jiajun Ji, Xue Li, Zhongbao Shi, Junjie Wang

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Molecular Dynamic Investigation of Graphene Oxide Presence and Three Experimental Distribution Methods in Reinforced Epoxy-Based Nanocomposites by Mohsen Ghiasvand, Hamid Fazeli, Jafar Eskandari Jam, Abass Kebritchi

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Synthesis, Antimalarial Activity and Molecular Dynamics Studies of Pipecolisporin: A Novel Cyclic Hexapeptide with Potent Therapeutic Potential by Nety Kurniaty, Taufik Muhammad Fakih, Rani Maharani, Unang Supratman, Ace Tatang Hidayat, Nurhidanatasha Abu Bakar, Xiaoshuang Wei

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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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High-Throughput Screening and Molecular Dynamics Simulation of Natural Products for the Identification of Anticancer Agents against MCM7 Protein by Xin Zhang, Hui Chen, Hui Lin, Ronglan Wen, Fan Yang

“…For this objective, a molecular docking and molecular dynamics (MD) simulation-based virtual screening of 29,000 NPASS library was carried out. …”
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Atomic structure, diffusivity and viscosity of Al1-xMgx melts from ab initio molecular dynamics simulations by Gao Q.-N., Wang J., Du Y., Shang S.-L., Liu Z.-K., Liu Y.-J.

“…Atomic structure, diffusivity and viscosity of Al1-xMgx (x=0, 0.0039, 0.1172, 0.9180, 0.9961, 1)melts at 875, 1000, 1125, and 1250K were investigated by the ab initio molecular dynamics (AIMD) simulations. The simulated results are compared with available experimental and calculated data in the literature with reasonable agreements. …”
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Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies by Belhassan Assia, Salgado Guillermo, Mendoza-Huizar Luis Humberto, Zaki Hanane, Chtita Samir, Lakhlifi Tahar, Bouachrine Mohammed, Gerli Candia Lorena, Cardona Wilson

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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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Unravelling Lithium Interactions in Non-Flammable Gel Polymer Electrolytes: A Density Functional Theory and Molecular Dynamics Study by Nasser AL-Hamdani, Paula V. Saravia, Javier Luque Di Salvo, Sergio A. Paz, Giorgio De Luca

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CO2 capture performance and foaming mechanism of modified amine-based absorbents: A study based on molecular dynamics by Yucong Ge, Zeyu Wang, Li Yang, Xunxuan Heng, Zhenzhen Zhang, Yi Wang, Fang Liu, Xiao Yang, Bo Liu, Kunlei Liu

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Screening and evaluation of novel DPP-IV inhibitory peptides in goat milk based on molecular docking and molecular dynamics simulation by Kuo Dang, Jing Lan, Yanli Wang, Daodong Pan, Lihui Du, Shikun Suo, Yali Dang, Xinchang Gao

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SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines by Shun Nanjo, Arifin, Hayato Maeda, Yoshihiro Hayashi, Kan Hatakeyama-Sato, Ryoji Himeno, Teruaki Hayakawa, Ryo Yoshida

“…We developed SPACIER, an open-source software program that incorporates RadonPy, a Python library for fully automated polymer physical property calculations based on all-atom classical molecular dynamics, into a Bayesian optimization-based polymer design system to overcome these challenges. …”
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Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies by Hatun A. Alomar, Wafaa M. El Kady, Asmaa A. Mandour, Amany A. Naim, Neveen I. Ghali, Taghreed A. Ibrahim, Noha Fathallah

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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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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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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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A Coarse-Grained Molecular Dynamics Simulation Using NAMD Package to Reveal Aggregation Profile of Phospholipids Self-Assembly in Water by Dwi Hudiyanti, Muhammad Radifar, Tri Joko Raharjo, Narsito Narsito, Sri Noegrohati

“…The energy profile of self-assembly process of DLPE, DLPS, DOPE, DOPS, DLiPE, and DLiPS in water was investigated by a coarse-grained molecular dynamics simulation using NAMD package. The self-assembly process was initiated from random configurations. …”
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Author Correction: Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations by Mingfeng Liu, Jiantao Wang, Junwei Hu, Peitao Liu, Haiyang Niu, Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun, Chunlin Chen, Georg Kresse, Liang Zuo, Xing-Qiu Chen

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Retracted: High-Throughput Screening and Molecular Dynamics Simulation of Natural Products for the Identification of Anticancer Agents against MCM7 Protein by Applied Bionics and Biomechanics

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