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Academic Journal

Identification of tuberculosis inhibitors through QSAR-based virtual screening and molecular dynamics simulation of novel pyrimidine derivatives

Subjects: Tuberculosis; Pyrimidine derivatives; Mycobacterium

  • Source: ISSN: 0019-4522 ; Journal of the Indian Chemical Society ; https://hal.science/hal-04691992 ; Journal of the Indian Chemical Society, 2024, 101 (10), pp.101298.

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Academic Journal

Molecular Dynamics Simulation Study of Organic Solvents Confined in PIM-1 and P84 Polyimide Membranes

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; [PHYS]Physics [physics]

  • Source: ISSN: 1520-6106.

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Conference

Tensile test of the main cement paste phases using molecular dynamics simulation

Subjects: [INFO]Computer Science [cs]Nantes; France

  • Source: 25e Congrès Français de Mécanique, Nanteshttps://hal.science/hal-0428016925e Congrès Français de Mécanique, Nantes, Aug 2022, Nantes, France

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Academic Journal

Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

  • Source: ISSN: 1549-9618.

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Academic Journal

Thermal and Guest-Assisted Structural Transition in the NH₂-MIL-53(Al) Metal Organic Framework A Molecular Dynamics Simulation Investigation

Subjects: structural transition; MOFs; NH2-MIL-53(Al)

  • Source: ISSN: 2079-4991.

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Academic Journal

Effect of the alkyl chain length on the non-ideality and the microstructure of alcohol binary mixtures

Subjects: Microstructure; Binary alcohol mixture; Spatial heterogeneity

  • Source: ISSN: 0009-2614 ; Chemical Physics Letters ; https://hal.science/hal-03268333 ; Chemical Physics Letters, 2021, 775, pp.138654. ⟨10.1016/j.cplett.2021.138654⟩.

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Academic Journal

Enhanced corrosion inhibition of carbon steel in HCl solution by a newly synthesized hydrazone derivative: Mechanism exploration from electrochemical, XPS, and computational studies

Subjects: Carbon steel; Corrosion inhibitor; Hydrazone derivative

  • Source: ISSN: 0167-7322 ; Journal of Molecular Liquids ; https://hal.science/hal-02932008 ; Journal of Molecular Liquids, 2020, 315, pp.113805.

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Academic Journal

Computational study of the human dystrophin repeats: interaction properties and molecular dynamics. ; Computational study of the human dystrophin repeats: interaction properties and molecular dynamics.: Computational Study of Dystrophin Repeat Structure

Subjects: MESH: Computational Biology; MESH: Dystrophin; MESH: Humans

  • Source: ISSN: 1932-6203.

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Academic Journal

Evaluation of the effect of Tetramethylammonium hydroxide on the corrosion inhibition of A9M steel in industrial water an experimental, morphological and MD simulation insights.

Subjects: A9M steel; Corrosion inhibitor; EIS

  • Source: ISSN: 2405-8300 ; Chemical Data Collections ; https://univ-rennes.hal.science/hal-02864511 ; Chemical Data Collections, 2020, 28, pp.100391. ⟨10.1016/j.cdc.2020.100391⟩.

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Academic Journal

Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface

Subjects: ab initio molecular dynamics; Hydration; Interface

  • Source: ISSN: 0008-8846 ; Cement and Concrete Research ; https://hal.science/hal-02932027 ; Cement and Concrete Research, 2020, 136, pp.106162. ⟨10.1016/j.cemconres.2020.106162⟩.

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  • 1-10 of  16 results for ""Molecular Dynamics Simulation""