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 disease. It explores the conformational flexibility of small molecules and proteins, essential for predicting drug interactions and understanding biological processes. Through advanced molecular dynamics simulations and enhanced sampling techniques, this research offers unprecedented insights into the structural dynamics of three distinct biomolecular systems: the capsid assembly modulator AT130, the passenger domain of pertactin, and the SARS-CoV-2 spike protein. Each system represents a unique facet of biological complexity, underscoring the thesis's contribution to our understanding of biomolecular behavior across various scales. Furthermore, the thesis advances the field by updating the Force Field Toolkit for improved simulation accuracy. This work not only showcases the adaptability and importance of simulation techniques in modern biological research but also paves the way for novel therapeutic strategies by deepening our understanding of biomolecular dynamics.
| ISBN: | 9783031706011 |
| Publication date: | 27th September 2024 |
| Author: | Yui Tik Andrew Pang |
| Publisher: | Springer an imprint of Springer Nature Switzerland |
| Format: | Hardback |
| Pagination: | 97 pages |
| Series: | Springer Theses |
| Genres: |
Biophysics Engineering applications of bio-materials Mathematical physics Molecular biology Microbiology (non-medical) |
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 disease. It explores the conformational flexibility of small molecules and proteins, essential for predicting drug interactions and understanding biological processes. Through advanced molecular dynamics simulations and enhanced sampling techniques, this research offers unprecedented insights into the structural dynamics of three distinct biomolecular systems: the capsid assembly modulator AT130, the passenger domain of pertactin, and the SARS-CoV-2 spike protein. Each system represents a unique facet of biological complexity, underscoring the thesis's contribution to our understanding of biomolecular behavior across various scales. Furthermore, the thesis advances the field by updating the Force Field Toolkit for improved simulation accuracy. This work not only showcases the adaptability and importance of simulation techniques in modern biological research but also paves the way for novel therapeutic strategies by deepening our understanding of biomolecular dynamics.
Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling features in the following genres: Biophysics, Engineering applications of bio-materials, Mathematical physics, Molecular biology, Microbiology (non-medical)
Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling is available in Hardback
Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling was written by Yui Tik Andrew Pang and published by Springer an imprint of Springer Nature Switzerland
Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling has 97 pages
Yes it is part of Springer Theses series
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