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010   $a3-031-70602-1
024 7 $a10.1007/978-3-031-70602-8
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035   $a(CKB)36213807800041
035   $a(DE-He213)978-3-031-70602-8
035   $a(OCoLC)1458834116
035   $a(EXLCZ)9936213807800041
100   $a20240927d2024      u|         0
101 0 $aeng
135   $aurcnu||||||||
181   $ctxt$2rdacontent
182   $cc$2rdamedia
183   $acr$2rdacarrier
200 10$aBiomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling /$fby Yui Tik (Andrew) Pang
205   $a1st ed. 2024.
210  1$aCham :$cSpringer Nature Switzerland :$cImprint: Springer,$d2024.
215   $a1 online resource (104 pages)
225 1 $aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5061
311 08$a3-031-70601-3 
327   $aChapter 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.
330   $aThis thesis illuminates the critical roles biomolecules, from small molecules to proteins, play in cellular functionality, particularly highlighting their conformational changes in response to environmental cues or binding events?a cornerstone concept in drug design as well as the manifestations of disease. It explores the conformational flexibility of small molecules and proteins, essential for predicting drug interactions and understanding biological processes. Through advanced molecular dynamics simulations and enhanced sampling techniques, this research offers unprecedented insights into the structural dynamics of three distinct biomolecular systems: the capsid assembly modulator AT130, the passenger domain of pertactin, and the SARS-CoV-2 spike protein. Each system represents a unique facet of biological complexity, underscoring the thesis's contribution to our understanding of biomolecular behavior across various scales. Furthermore, the thesis advances the field by updating the Force Field Toolkit for improved simulation accuracy. This work not only showcases the adaptability and importance of simulation techniques in modern biological research but also paves the way for novel therapeutic strategies by deepening our understanding of biomolecular dynamics.
410  0$aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5061
606   $aBiophysics
606   $aBiomolecules
606   $aMathematical physics
606   $aComputer simulation
606   $aVirology
606   $aProteins
606   $aBiomaterials
606   $aMolecular biology
606   $aMolecular Biophysics
606   $aComputational Physics and Simulations
606   $aVirology
606   $aBiomaterials-Proteins
606   $aMolecular Biology
615  0$aBiophysics.
615  0$aBiomolecules.
615  0$aMathematical physics.
615  0$aComputer simulation.
615  0$aVirology.
615  0$aProteins.
615  0$aBiomaterials.
615  0$aMolecular biology.
615 14$aMolecular Biophysics.
615 24$aComputational Physics and Simulations.
615 24$aVirology.
615 24$aBiomaterials-Proteins.
615 24$aMolecular Biology.
676   $a571.4
700   $aPang$b Yui Tik (Andrew)$01772184
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910890190203321
996   $aBiomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling$94272672
997   $aUNINA