Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling
暫譯: 透過模擬與增強取樣研究生物分子的構象變化

Pang

Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling
  • 出版商: Springer
  • 出版日期: 2025-09-28
  • 售價: $5,690
  • 貴賓價: 9.5 折 $5,406
  • 語言: 英文
  • 頁數: 97
  • 裝訂: Quality Paper - also called trade paper
  • ISBN: 3031706048
  • ISBN-13: 9783031706042
  • 相關分類: 生物資訊 Bioinformatics

    • 海外代購書籍(需單獨結帳)

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商品描述

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.

商品描述(中文翻譯)

這篇論文闡明了生物分子（從小分子到蛋白質）在細胞功能中扮演的關鍵角色，特別強調它們在環境信號或結合事件下的構象變化——這是藥物設計以及疾病表現的基石概念。論文探討了小分子和蛋白質的構象靈活性，這對於預測藥物相互作用和理解生物過程至關重要。通過先進的分子動力學模擬和增強取樣技術，本研究提供了對三個不同生物分子系統的結構動力學前所未有的見解：衣殼組裝調節劑 AT130、pertactin 的乘客區域以及 SARS-CoV-2 的刺突蛋白。每個系統代表了生物複雜性的獨特面向，突顯了論文對於我們理解各種尺度下生物分子行為的貢獻。此外，論文通過更新力場工具包以提高模擬準確性，推進了該領域的發展。這項工作不僅展示了模擬技術在現代生物研究中的適應性和重要性，還通過加深我們對生物分子動力學的理解，為新型治療策略鋪平了道路。

作者簡介

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.

作者簡介(中文翻譯)

Yui Tik (Andrew) Pang 出生於香港，於2012年和2015年分別獲得香港中文大學的物理學學士學位和物理學哲學碩士學位。Andrew 的主要研究興趣在於生物物理學領域。然而，他的學術好奇心不僅限於此，還對計算機科學和並行計算有著濃厚的興趣。他多樣的興趣使他能夠從獨特的跨學科視角來進行研究，結合物理學和計算機科學的原則，探索和解決複雜的生物問題。他最新的研究工作涉及將深度學習技術與分子力學計算相結合，以預測新穎的蛋白質構象。

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