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Molecular Simulation

IF2
论文数86
被引数4586
期刊论文 86
发表时间
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Effect of hydrogen on dislocation dynamics and vacancy formation in Fe-C systems: insights into fracture mechanisms from molecular dynamics simulations氢对Fe-C体系中位错动力学和空位形成的影响：分子动力学模拟对断裂机制的见解
deleteMolecular Simulation
IF2
delete2026-07-03
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PREAI
deleteSingh, Rajwinder; Martinez, Carlos; Medraj, Mamoun
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Effect of misalignment of Cu direct bonding on mechanical properties: a molecular dynamics study错位对Cu直接键合力学性能的影响：分子动力学研究
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteWu, Cheng-Da; Tan, Wei
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Plausibility of transition metals (Cr and Mo) doped aluminium nitride nanotubes as electrode materials for GABA sensors: A DFT inquisition过渡金属（Cr和Mo）掺杂氮化铝纳米管作为GABA传感器的电极材料的可能性：一项DFT探究
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteAhammad, Noor; Rahman, Aoly Ur; Khan, Bonganur; Alam, Md Masud; Sikder, Md. Kabir Uddin
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Molecular dynamics simulation of the effect of irradiation defects on the mechanical properties of gold辐照缺陷对金力学性能影响的分子动力学模拟
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteTang, Jinyao; Wang, Dongwei; Zhang, Zihao; Wang, Peng; Li, Huaqiao; Zhao, Yang
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Laminar flow behavior of water through microscale pores of cementitious materials simulated by molecular dynamics method水泥基材料微尺度孔隙中水的层流行为分子动力学模拟
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteWu, Biao; Zhao, Kuangyi; Chen, Li; Gui, Qiang; Hou, Dongwei; Xu, Yuran; Zhang, Yunpeng; Wei, Sen
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Comparative in silico investigation of costunolide and dehydrocostus lactone as potential PTEN modulators: DFT, molecular docking and molecular dynamics approaches比较姜烯酚和去氢姜烯内酯作为潜在PTEN调节剂的体外研究：密度泛函理论、分子对接和分子动力学方法
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteYonar, Dilek
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Classical molecular dynamics study of the melting process of hexagonal Gallium Nitride monolayer: free-standing, zigzag nanoribbon and armchair nanoribbon六方氮化镓单层熔化过程的经典分子动力学研究：自由-standing、锯齿形纳米带和扶手椅形纳米带
deleteMolecular Simulation
IF2
delete2026-06-13
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deleteNguyen, Hang T. T.
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Study on the microscopic mechanism of oil displacement by modified nanoparticles based on molecular dynamics基于分子动力学对改性纳米颗粒驱油微观机制的研究
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteLiu, Feng; Yang, Kai; Zheng, Qian; Liu, Jin; Wang, Bin; Yan, Jing Ruo; Tian, Tao; Liu, Li
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Molecular simulation study on the occurrence mode of water-soluble sodium in slit pores of bituminous coal烟煤狭缝孔隙中水溶性钠的赋存形态分子模拟研究
deleteMolecular Simulation
IF2
delete2026-05-24
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deleteWen, Quanbao; Liu, Shengyu; Guo, Jianying
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In silico screening, ADMET analysis, MD simulations, and MM/PBSA binding free energy identify new inhibitor molecules for viroporin E通过计算机筛选、ADMET分析、分子动力学模拟和MM/PBSA结合自由能识别病毒膜蛋白E的新抑制剂分子
deleteMolecular Simulation
IF2
delete2026-05-24
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deleteLeon-Magdaleno, Jorge Samuel; Hernandez-Meza, Juan Manuel; Garduno-Juarez, Ramon
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Computational discovery of Allium sativum phytochemicals as dihydropteroate synthase inhibitors for combating Escherichia coli infections大蒜植物化学成分作为二氢蝶呤合成酶抑制剂以对抗大肠杆菌感染的计算机发现
deleteMolecular Simulation
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delete2026-05-24
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deleteAlkhorayef, Nada; Alotaibi, Bader S.; Alnomasy, Sultan F.; Alkhalil, Samia S.; Alshammari, Mohammed S.; Almufarriji, Fawaz M.
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Nanoscale investigation on liquid bridge behaviours of clay minerals: a MD study纳米尺度下粘土矿物液桥行为的分子动力学研究
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delete2026-05-24
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deleteLiu, Xiangyang; He, Zhenyu
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Atomic-scale insights into diameter- and defect-dependent strengthening mechanisms of CuNi@CNT nanocomposites原子尺度下CuNi@CNT纳米复合材料的直径和缺陷依赖性强化机制
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IF2
delete2026-05-24
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PREAI
deletePingale, Ajay D.; Gautam, Diplesh; Owhal, Ayush; Thakur, Lalit; Kundalwal, Shailesh I.
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Exploring the influence of water molecules on modulating the functional dynamics of amicyanin: a computational investigation探索水分子对调控氨基安替比林蛋白功能动力学的影响：一项计算研究
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delete2026-05-24
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deleteRavi Sankar, Archan; Gnanasekaran, Ramachandran
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Multiscale atomistic insights into interactions between PMMA and environmentally relevant β-blockers in an aqueous environment多尺度原子级视角下PMMA与环境相关β-阻滞剂在水环境中的相互作用
deleteMolecular Simulation
IF2
delete2026-05-24
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PREAI
deleteKrunic, Dusica; Armakovic, Stevan; Yang, Yang; Bilic, Andrijana; Pelemis, Svetlana; Armakovic, Sanja J.
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Molecular dynamics simulation-based analysis of the bonding performance of PU-CR modified asphalt sealant under immersion and drying conditions基于分子动力学模拟的PU-CR改性沥青密封胶在浸水和干燥条件下的粘接性能分析
deleteMolecular Simulation
IF2
delete2026-05-03
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PREAI
deleteWang, Xiaodong; Yang, Nan; Sun, Quansheng; Wang, Bingheng; Guan, Yuxiang
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On the applicability of the Stokes-Einstein relation for concentrated aqueous carbohydrate solutions关于Stokes-Einstein关系在浓缩水系碳水化合物溶液中的适用性
deleteMolecular Simulation
IF2
delete2026-05-03
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PREAI
deleteIvanova, Maria I.; Deshchenya, Vladimir I.; Kondratyuk, Nikolay D.
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Study on adsorption and diffusion behaviour of multi-component system in dolomite of sulfur-containing gas storage硫含气体储存中多组分体系在白云石中的吸附与扩散行为研究
deleteMolecular Simulation
IF2
delete2026-05-01
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PREAI
deleteZhang, Rui-han; Hu, Bo; Pang, Yu-lai; Feng, Qing-ping; Zhao, Zi-han; Zhao, Yu-long
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Adsorption behaviour and corrosion inhibition mechanism of the major active molecules in Xanthii extract as green corrosion inhibitors: a quantum chemical and molecular dynamics studyXanthii提取物中主要活性分子的吸附行为及缓蚀机理研究：量子化学与分子动力学研究
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IF2
delete2026-05-01
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PREAI
deleteLiu, Xiao; Ding, Rui; Bai, Bing; Zhang, Yi-wen; Ding, Xin-ting; Cao, Hao-han; Li, Jin-ying; Liu, Jie
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Substantiating the chemistry of the fluorescent sensor PyDMSA (Pyronin Y Conjugated with meso-2,3-Dimercaptosuccinic Acid) using DFT for simultaneous detection and detoxification of Hg(II) ions in animal tissues利用DFT验证荧光传感器PyDMSA（Pyronin Y与meso-2,3-二巯基丁二酸偶联物）的化学性质，以实现对动物组织中Hg(II)离子的同步检测与解毒
deleteMolecular Simulation
IF2
delete2026-05-01
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PREAI
deleteAugustine, Cyril; Thomas, Tiju; Luiz, T. Arun; Scaria, Renchu; Antony, Arsha; Karthika, A. M.; Gopika, S.; Mathew, Chancy; Gayathri, S.; Cyril, Elza Maria; Ajith, S.
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