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Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling

Inbunden, Engelska, 2024

AvYui Tik (Andrew) Pang

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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.

Produktinformation

Utgivningsdatum2024-09-27
Mått155 x 235 x 12 mm
Vikt342 g
FormatInbunden
SpråkEngelska
SerieSpringer Theses
Antal sidor97
FörlagSpringer International Publishing AG
ISBN9783031706011

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Yui Tik (Andrew) Pang was born in Hong Kong and received the degrees of Bachelor of Science in Physics and Master of Philosophy in Physics from the Chinese University of Hong Kong in 2012 and 2015, respectively. Andrew’s primary research interest lies in the field of Biophysics. However, his academic curiosity extends beyond this, as he also possesses a robust interest in Computer Science and Parallel Computing. His diverse interests allow him to approach his research from a unique interdisciplinary perspective, combining the principles of Physics and Computer Science to explore and solve complex biological problems. His latest endeavor involves integrating deep learning techniques with molecular mechanics calculations to predict novel protein conformations.

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.