Identification of potent TMPRSS4 inhibitors through structural modeling and molecular dynamics simulations by Ismail Hdoufane, Mehdi Oubahmane, Youssef Habibi, Christelle Delaite, Mohammed M. Alanazi, Driss Cherqaoui

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The Viscosity of Methane in Organic Slit Nanopore of Gas-Bearing Shale by Molecular Dynamic Simulation by Dongchen Liu, Xiaofan Chen, Na Jia, Zhimin Du, Yong Tang, Ping Yue, Yongyi Zhou

“…In this paper, the viscosity of methane in organic slit nanopore is determined with equilibrium molecular dynamics (EMD) simulation. The result shows that the viscosity of bulk methane would decrease with dropping down pressure, while the confined effect would make the viscosity of methane in the organic slit nanopore lesser than that of the bulk phase, and it decreases severely at low pressure. …”
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Model of the DGEBA-EDA Epoxy Polymer: Experiments and Simulation Using Classical Molecular Dynamics by Andreas Gavrielides, Thomas Duguet, Maëlenn Aufray, Corinne Lacaze-Dufaure

“…In this work, all-atom molecular dynamics (MD) simulations are performed with LAMMPS and the GAFF 1.8 force field. …”
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Molecular Dynamics Modeling of the Effect of Nanotwins on the Superelasticity of Single-Crystalline NiTi Alloys by Yang Guo, Xiangguo Zeng, Huayan Chen, Tixin Han, Heyi Tian, Fang Wang

“…The objective of this work is to simulate the superelasticity and shape-memory effect in a single-crystalline nickel-titanium (NiTi) alloy through a molecular dynamics (MD) study. Cooling and heating processes for this material are reproduced to investigate the temperature-induced phase transformation in its microstructure. …”
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Molecular Dynamics Simulation of Aggregates in the Dodecane/span80 System and Their Behaviour in an Electric Field by Madhusoodanan Mannoor, Sangmo Kang, Yong Kweon Suh

“…Molecular dynamics simulation of self-assembly of surfactant span80 molecules to form reverse micelles in nonpolar liquid dodecane is carried out. …”
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Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics by Adriano Pierini, Valentina Migliorati, Juan Luis Gómez-Urbano, Andrea Balducci, Sergio Brutti, Enrico Bodo

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Molecular Dynamics Study on Crystallization Patterns in Tunnel Drainage Pipes in Alkaline Geological Environments by Xiangge Chen, Jie Zhou, Xuefu Zhang, Wenbing Yu, Shiyang Liu, Hongyi Liu, Yuhan Xiao

“…The innovation of this paper is to try to use the molecular dynamic (MD) technique in the field of materials to explain the practical problems in the field of traditional civil engineering, and the feasibility of molecular dynamic simulation is verified by indoor simulation experiments. …”
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Molecular Dynamics Simulation on the Mechanism of Shale Oil Displacement by Carbon Dioxide in Inorganic Nanopores by Chengshan Li, Hongbo Xue, Liping Rao, Fang Yuan, Zhongyi Xu, Tongtong He, Chengwei Ji, Zhengbin Wu, Jiacheng Yan

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Anisotropic shock response in oriented omnidirectional TATB supercells based on reactive molecular dynamics simulations by Guan-chen Dong, Jia-lu Guan, Ling-hua Tan, Jing Lv, Xiao-na Huang, Guang-cheng Yang

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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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Study on the Adsorption Mechanism of Hydrophobic SiO2 Nanoparticles: A Molecular Dynamics Study by Runnan Zhou, Yuyuan Wang, Dong Zhang, Peng Ye, Jianguang Wei

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Molecular Dynamics Simulation of Nanoscale Channel Flows with Rough Wall Using the Virtual-Wall Model by Xiaohui Lin, Fu-bing Bao, Xiaoyan Gao, Jiemin Chen

“…Molecular dynamics simulation is adopted in the present study to investigate the nanoscale gas flow characteristics in rough channels. …”
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Mechanism of Imprinting Process in the Ni-P Metallic Glass Films: A Molecular Dynamics Study by Tri Widodo Besar Riyadi, Ramaswamy Sivaraman, Alaa Mohammed Hussein Wais, Farag M. A. Altalbawy, Ulugbek Oybutaevich Khudanov, Dinesh Kumar Chaudhary

“…In this study, the molecular dynamics (MD) simulation was used to evaluate the role of imprinting temperature and the mold-cavity geometry on the imprinted Ni-P metallic glass (MG) films. …”
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Force fields for molecular dynamics simulations of charged dust particles with finite size in complex plasmas by N. Kh. Bastykova, N.E. Djienbekov, T.S. Ramazanov, S.K. Kodanova

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Molecular Dynamics Simulation of CO₂-ECBM Under Different Moisture Contents by Xiaoyu Cheng, Xuanping Gong, Cheng Cheng, Quangui Li, Ziqiang Li

“…In this study, Monte Carlo and molecular dynamics methods were used to investigate the microscopic mechanism of CH₄/CO₂ competitive adsorption and diffusion during CO₂-enhanced coal bed methane mining (ECBM) under different moisture contents, and the geological storage potential of CO₂ was predicted. …”
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Molecular Dynamics Simulation to Study the Oil/Water Interfacial Behavior of Nanoemulsions Stabilized by Different Emulsifiers by YANG Yishuang, XIONG Housheng, XIE Xin’an, LI Pan, DU Bing, LI Lu

Subjects: “…molecular dynamics simulation; octenyl succinic anhydride-modified starch; tween-80/span-80; lecithin; interfacial behavior; nanoemulsion…”
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Simulating the Helicase Enzymatic Action on ds-DNA: A First-Principles Molecular Dynamics Study by Angel Ivan Rodriguez-Leon, Cristian Ordóñez, Ruben Santamaria

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Hydrogen bond interactions of coumarin-153 in molecular solvents: molecular dynamics and principal component analysis by Goloviznina, Kateryna, Dudariev, Dmytro, Miannay, François-Alexandre,  Kalugin, Oleg, Koverga, Volodymyr, Takamuku, Toshiyuki, Vitale, Raffaele, Idrissi, Abdenacer

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Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites by Ruitian Bo, Junwang Liu, Chunfeng Wang, Yongliang Wang, Peigang He, Zhidong Han

“…Molecular dynamics (MD) simulation was performed to investigate the structure and dielectric permittivity of poly(vinylidene fluoride)- (PVDF-) based composites with different contents of barium titanate (BT). …”
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Corrigendum to “Molecular Dynamics Simulation of Aggregates in the Dodecane/span80 System and Their Behaviour in an Electric Field” by Madhusoodanan Mannoor, Sangmo Kang, Yong Kweon Suh

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