Search alternatives:
greater decrease » greater increase (Expand Search), greater increases (Expand Search), rate decreased (Expand Search)
largest decrease » largest decreases (Expand Search), larger decrease (Expand Search), marked decrease (Expand Search)
linear decrease » linear increase (Expand Search)
mean decrease » a decrease (Expand Search)
greater decrease » greater increase (Expand Search), greater increases (Expand Search), rate decreased (Expand Search)
largest decrease » largest decreases (Expand Search), larger decrease (Expand Search), marked decrease (Expand Search)
linear decrease » linear increase (Expand Search)
mean decrease » a decrease (Expand Search)
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Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase...
Published 2023“…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”
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8717
Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase...
Published 2023“…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”
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8718
Extended Ensemble Molecular Dynamics Study of Ammonia–Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase...
Published 2023“…Introducing hybrid quantum mechanical and molecular mechanics theory to the adaptive steered molecular dynamics simulation effectively lowered the heights of the PMF peaks to approximately 5 kcal/mol, accompanied by a slight decrease in the baseline. Removal of the ammonia molecules in the neighboring channels resulted in a continuous increase in the baseline for the migration of an ammonia molecule in the hydrophilic channel. …”
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8719
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8720