22 results on '"Molecular simulations"'
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2. The Effect of Polymerization Degree of Hydrate Inhibitor on Hydrate Formation: Molecular Dynamics Simulations and Experiments
3. Molecular Simulations
4. Is Thermal Pressurization in C-S-H Relevant for Concrete Spalling?
5. Einstein Explains Water Transport in C-S-H
6. Single-Molecule Fluorescence Spectroscopy of Intrinsically Disordered Proteins
7. Modeling and Simulation of Vitrimers
8. The Multi-scale Multi-technique Multi-physics Framework Required to Model the Thermal Properties of Cement-Based Materials
9. Novel Methodology for Improving the Generalization Capability of Chemo-Informatics Deep Learning Models
10. Computational Approach Toward Identification and Catalytic Degradation of Chemical Warfare Agents Using MOFs
11. Analysis of Glass Transition Temperature Shifts Induced by Internal and External Plasticizers in (Meth)acrylate Polymer Coatings with Molecular Simulations
12. The Role of Entropy in the Structural Transitions in Zeolitic Imidazolate Frameworks
13. Molecular Dynamics Applications in Packaging
14. Structure-Based Drug Design with a Special Emphasis on Herbal Extracts
15. Structural Fluctuations of Proteins in Folding and Ligand Docking Studied by Replica-Exchange Simulations
16. Screening of Zeolitic Imidazolate Frameworks for Preconcentration of Hazardous Chemicals
17. Molecular Dynamics Studies of Graphite Exfoliation Using Supercritical CO2
18. Compression in Molecular Simulation Datasets
19. Molecular Dynamics Applications in Packaging
20. Exploring the Nitric Oxide Detoxification Mechanism of Mycobacterium tuberculosis Truncated Haemoglobin N
21. QM/MM Methods for Biological Systems
22. Structural Information and Drug–Enzyme Interaction of the Non-Nucleoside Reverse Transcriptase Inhibitors Based on Computational Chemistry Approaches
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