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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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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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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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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Exploring the taste presentation and receptor perception mechanism of salty peptides from Stropharia rugosoannulata based on molecular dynamics and thermodynamics simulation by Wen Li, Shuai Sun, Wanchao Chen, Haile Ma, Tingzhao Li, Zhong Zhang, Di Wu, Mengqiu Yan, Yan Yang

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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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Virtual screening and molecular dynamics simulations identify repurposed drugs as potent inhibitors of Histone deacetylase 1: Implication in cancer therapeutics. by Mohammed Alrouji, Sabina Yasmin, Mohammed S Alshammari, Fahad A Alhumaydhi, Sharaf E Sharaf, Moyad Shahwan, Anas Shamsi

“…We conducted a series of analyses, including molecular docking, drug profiling, PASS evaluation, and interaction analysis. Molecular dynamics (MD) simulations and MM-PBSA analysis were also performed for 300 ns. …”
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