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Computational Studies of Biological Systems and Nanomaterials and Their Applications.

Record Type:	Language materials, manuscript : Monograph/item
Title/Author:	Computational Studies of Biological Systems and Nanomaterials and Their Applications./
Author:	Kim, Seonghan.
Description:	1 online resource (210 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 85-07, Section: B.
Contained By:	Dissertations Abstracts International85-07B.
Subject:	Computational chemistry. -
Online resource:	click for full text (PQDT)
ISBN:	9798381377453

Computational Studies of Biological Systems and Nanomaterials and Their Applications.
Kim, Seonghan.

Computational Studies of Biological Systems and Nanomaterials and Their Applications. - 1 online resource (210 pages)

Source: Dissertations Abstracts International, Volume: 85-07, Section: B.

Thesis (Ph.D.)--Lehigh University, 2024.

Includes bibliographical references

Molecular simulation is an invaluable tool across multiple research fields, encompassing biological systems, drug discovery, nanomaterial science, and more. Scientists employ diverse simulation methods to address the challenges within these fields. However, progress is limited by the complexities of the systems. I have utilized molecular modeling, molecular dynamics (MD) simulation, and steered molecular dynamics (SMD) simulation to address complex problems in chemistry, biophysics, drug discovery, and nanoscience. This thesis covers three primary research topics: biophysical characterization of protein-protein interaction between SARS-CoV-2 spike receptor binding domain (RBD) and human angiotensin-converting enzyme 2 (ACE2), CHARMM-GUI Nanomaterial Modeler and its applications to various nanomaterial/nano-bio systems, and development of Bicelle Builder in CHARMM-GUI.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2024

Mode of access: World Wide Web

ISBN: 9798381377453Subjects--Topical Terms:

1190332
Computational chemistry.
Subjects--Index Terms:

Biological systemsIndex Terms--Genre/Form:

554714
Electronic books.

Computational Studies of Biological Systems and Nanomaterials and Their Applications.
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502 $a Thesis (Ph.D.)--Lehigh University, 2024.
504 $a Includes bibliographical references
520 $a Molecular simulation is an invaluable tool across multiple research fields, encompassing biological systems, drug discovery, nanomaterial science, and more. Scientists employ diverse simulation methods to address the challenges within these fields. However, progress is limited by the complexities of the systems. I have utilized molecular modeling, molecular dynamics (MD) simulation, and steered molecular dynamics (SMD) simulation to address complex problems in chemistry, biophysics, drug discovery, and nanoscience. This thesis covers three primary research topics: biophysical characterization of protein-protein interaction between SARS-CoV-2 spike receptor binding domain (RBD) and human angiotensin-converting enzyme 2 (ACE2), CHARMM-GUI Nanomaterial Modeler and its applications to various nanomaterial/nano-bio systems, and development of Bicelle Builder in CHARMM-GUI.
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538 $a Mode of access: World Wide Web
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653 $a SARS-CoV-2
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