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1. Molecular Dynamics Simulation of PAHs Generated from Rubber Pyrolysis NSTL国家科技图书文献中心

Zhengcheng Wen |  Mingrui Chang... -  《Polycyclic Aromatic Compounds》 - 2025,45(3) - 406~422 - 共17页

摘要: dynamics simulations to investigate the thermal |  exhibit high toxicity.This study utilizes molecular |  formation of PAHs.Initially,an overall simulation of the | The rapid expansion of the automotive industry |  has posed challenges for the waster tire rubber
关键词: rubber |  polycyclic aromatic hydrocarbons |  pyrolysis |  molecular dynamics simulation

2. Identification of BRD4(BD1)Selective Inhibitors Based on Machine Learning,Molecular Docking and Molecular Dynamics Simulation NSTL国家科技图书文献中心

Zhao-Tong Jia |  Wei Shi... -  《Chemistry Select》 - 2025,10(15) - e202500741~15 - 共15页

摘要: molecular dynamics simulations.The results indicated that |  molecular dynamics simulations.In comparison,the binding |  dynamics simulation for the discovery of selective |  models and molecular docking were then employed to |  of machine learning,molecular docking,and molecular
关键词: BRD4 |  Machine learning |  Molecular docking |  Molecular dynamics simulation |  Selective inhibitor

3. Molecular Docking and Molecular Dynamics Simulation Insight of Amidase_2 Endolysin Domain as an Antifungal Enzyme NSTL国家科技图书文献中心

Behera, Manisha |  Singh, Gagandeep... -  《Chemistry Africa》 - 2025,8(2) - 487~503 - 共17页

摘要: dynamics simulation applications to evaluate the |  study involves molecular docking and molecular | The availability of the constrained number of |  antifungals and the development of resistance against them |  is of major concern. The common monomers present in
关键词: Amidase domain |  Bacteriophage endolysin |  Chitin |  Molecular docking |  Molecular dynamics simulation

4. Dopamine interaction with DNA/RNA aptamers: Molecular dynamics simulation NSTL国家科技图书文献中心

Sharifian, Majid |  Heidari, Tahereh... -  《Computational & theoretical chemistry》 - 2025,1243 - 共9页

摘要: using molecular dynamics simulations. The findings | One method for detecting dopamine involves the |  use of RNA and DNA aptamers. Aptamers are single | -stranded sequences of DNA or RNA that bind with high |  affinity to specific target molecules. Various aptamers
关键词: Dopamine |  Aptamer |  Molecular Dynamics Simulation |  Binding Gibbs Energy

5. Computer aided formulation design based on molecular dynamics simulation: Detergents with fragrance NSTL国家科技图书文献中心

Yan Qi |  Lifeng Zhao... -  《Computers & Chemical Engineering》 - 2025,192(Jan.) - 108919.1~108919.16 - 共16页

摘要: this paper, molecular dynamics simulation and |  molecular dynamic simulation applied to study the |  molecular interaction mechanism show that the polymers | Computer-aided formulation design is a |  methodology that utilizes domain knowledge and selected
关键词: Molecular dynamics simulation |  Surfactant |  Formulation design |  Computer aided molecular design |  Bayesian neural network

6. Molecular dynamics simulation and curing kinetics of recycled PET /PEGc toughened epoxy resin NSTL国家科技图书文献中心

Huang Y. |  Ye L.... -  《Reactive & functional polymers》 - 2025,207(Feb.) - 1.1~1.12 - 共12页

摘要: of molecular dynamics simulation confirmed that |  molecular chains provided by PEGc. Meanwhile, the results | © 2024Enhancing the toughness of epoxy resin |  (EP) and optimizing the recovery of polyethylene |  terephthalate (PET) constitute significant challenges in
关键词: Epoxy resin |  Molecular dynamics simulation |  Recycled PET |  Toughening

7. Molecular dynamics simulation of CO2 in organic solvent and polymer–solvent solutions NSTL国家科技图书文献中心

Liu J. |  Wang W.... -  《Journal of Molecular Liquids》 - 2025,419 - 共10页

摘要:. In this article, molecular dynamics simulation was | © 2024 Elsevier B.V.ScCO2 spray coating |  through blending CO2 with common coating solutions has |  become an environmentally friendly process in |  industrial spray coating application. Understanding the
关键词: CO2 |  Diffusion |  Micro-structure |  Molecular dynamics simulation |  Solubility parameters

8. Molecular dynamics simulation and experimental study on crumb waste rubber devulcanization using waste oils NSTL国家科技图书文献中心

Aljarmouzi A. |  Dong R.... -  《Journal of Molecular Liquids》 - 2025,419 - 共10页

摘要: molecular dynamics (MD) simulation was conducted after | © 2024 Elsevier B.V.To investigate the |  devulcanization process of crumb waste rubber (CWR) in waste oil | , the study examines the influence of medium |  temperature, waste oil mass ratio (including waste engine
关键词: Crumb waste rubber |  Devulcanization |  Molecular dynamics simulation |  Waste oil

9. Layered graphene oxide membrane for heavy metal separation via molecular dynamics simulation NSTL国家科技图书文献中心

Binazir I.A. |  Vafa N.... -  《Journal of Molecular Liquids》 - 2025,417 - 共17页

摘要: studied. In this work, molecular dynamics simulation is | © 2024 Elsevier B.V.Purification of water and |  industrial wastewater, especially those containing toxic |  metals, is a critical challenge for developing |  societies. Nano membranes, including two-dimensional
关键词: Graphene oxide |  Heavy metal ions |  Molecular dynamics simulation |  Reverse osmosis |  Wastewater treatment

10. Enhanced heat transfer of nanocellulose-graphene membrane: experiment and molecular dynamics simulation study NSTL国家科技图书文献中心

Zhang, Xingli |  Lu, Liyan... -  《Cellulose》 - 2025,32(1) - 133~145 - 共13页

摘要: graphene. Molecular dynamics simulations are also used to | Nanocellulose (NC) as a stable carrier and |  matrix with high mechanical strength, low thermal |  expansion, and high electrical resistivity is full of |  potential to be used in green electronics, energy storage
关键词: Nanocellulose/graphene membrane |  Thermal conductivity |  Molecular dynamics simulation |  Phonon mechanism
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