The investigation of changes in arrangement of water molecules and salt ions around the DNA molecule in melting process: A Molecular Dynamics Simulation Study by Cobra Izanloo

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Determination of pairwise interactions via the radial distribution function in equilibrium systems interacting with the Mie potential by Jianxiang Tian, Ludovic Berthier

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Calculating the density of electronic charge for hydrogen atom and ions like atom by Baghdad Science Journal

Subjects: “…Hydrogen atom , radial wave function , radial distribution function…”
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Examination of mixed sodium dodecyl sulfate – 1-butanol micelles with molecular dynamics by Illia Kononenko, Vladimir Farafonov

Subjects: “…radial distribution function…”
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Amino acid correlation functions in protein structures by Tomaž Urbič, Klemen Kržišnik

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Liquid Heptane and Cylcohexane Properties Modeling by D. V. Zlenko, Sergey V. Stovbun

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The compatibility of polylactic acid and polybutylene succinate blends by molecular and mesoscopic dynamics by Cheng Lin, Liwu Liu, Yanju Liu, Jinsong Leng

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Molecular dynamics study of structural properties of γ-aminobutyric acid (GABA) by Shyam P Khanal, Rajendra P Koirala, Esha Mishra, Narayan Prasad Adhikari

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Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function by Jiulong Hang, Dongping Tao

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Molecular dynamics study of structural properties of γ-aminobutyric acid (GABA) by Shyam P Khanal, Rajendra P Koirala, Esha Mishra, Narayan Prasad Adhikari

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Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions by João Manuel Marques Cordeiro

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PREDICTION OF BONDING ENERGY BY STRUCTURAL DESCRIPTORS OF METAL NANOALLOYS by V.S. Myasnichenko, P.V. Matrenin, N.Yu. Sdobnyakov

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Structural properties of Ga18Ge20.9Te61.2 alloys by M.V. Popovych, A.V. Stronski, K.V. Shprtko

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Design, synthesis, and evaluation of a pyrazole-based corrosion inhibitor: a computational and experimental study by Abdelmalek Matine, Bouchra Es-Sounni, Mohamed Bakhouch, Ali H. Bahkali, Habib El Alaoui El Abdallaoui, Shifa Wang, Asad Syed, Ling Shing Wong, Na’il Saleh, Abdellah Zeroual

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A Molecular Dynamics Approach to Identify the Marine Traffic Complexity in a Waterway by Zihao Liu, Zhaolin Wu, Zhongyi Zheng, Xianda Yu

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Differential study on the thermal–physical properties of metal and its oxide nanoparticle-formed nanofluids: Molecular dynamics simulation investigation of argon-based nanofluids by Li Chenghang, Luo Zhumei, Qing Shan, Huang Haoming, Zhang Xiaohui

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Molecular simulation of the effect of water content on CO2, CH4, and N2 adsorption characteristics of coal by Lin Hong, Jiaxing Lin, Dameng Gao, Dan Zheng, Wenzhuo Wang

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Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes by Adam W. Duster, Chun-Hung Wang, Hai Lin

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Evaluation of SARS-CoV-2 main protease and inhibitor interactions using dihedral angle distributions and radial distribution function by Tika Ram Lamichhane, Madhav Prasad Ghimire

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Adsorption Sites on Pd Nanoparticles Unraveled by Machine-Learning Potential with Adaptive Sampling by Andrei Tereshchenko, Danil Pashkov, Alexander Guda, Sergey Guda, Yury Rusalev, Alexander Soldatov

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