Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling
This thesis illuminates the critical roles biomolecules, from small molecules to proteins, play in cellular functionality, particularly highlighting their conformational changes in response to environmental cues or binding events—a cornerstone concept in drug design as well as the manifestations of...
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| Materyal Türü: | Elektronik Ekitap |
| Dil: | İngilizce |
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Cham :
Springer Nature Switzerland : Imprint: Springer,
2024.
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| Edisyon: | 1st ed. 2024. |
| Seri Bilgileri: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Konular: | |
| Online Erişim: | https://doi.org/10.1007/978-3-031-70602-8 |
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İçindekiler:
- Chapter 1: Introduction and Background
- Chapter 2: Parameterization of a drug molecule with a halogen-hole particle using ffTK: Implementation, testing, and comparison
- Chapter 3: Uncovering the folding mechanism of pertactin: A comparative study of isolated and vectorial folding
- Chapter 4: SARS-CoV-2 spike opening dynamics and energetics reveal the individual roles of glycans and their collective impact
- Chapter 5: Conclusions and Future Work.