Molecular dynamics simulation of Chlorotoxin

dc.contributor.advisor Ganesh Balasubramanian Li, Peng
dc.contributor.department Mechanical Engineering 2018-08-11T15:42:13.000 2020-06-30T03:00:10Z 2020-06-30T03:00:10Z Thu Jan 01 00:00:00 UTC 2015 2001-01-01 2015-01-01
dc.description.abstract <p>Nature inspires us to address the most contemporary scientific challenges. Advances in the drug delivery system at the nano/micro-scale hold promise to treat some fatal diseases in the next few decades. Scientists have discovered that the biomolecule Chlorotoxin, a naturally occurring biomaterial, can target tumor cells in the human brain with great precision. The application of Chlorotoxin can assist future surgeons to avoid the risk of damaging healthy tissues in the human brain. Chlorotoxin purified from scorpion venom is essentially a peptide containing 36 amino acids and demonstrates high affinity particularly to glioma and neuroectodermal tumor. Knowledge of the molecular structure and stability is immensely useful to understand transport of Chlorotoxin in a blood saturated environment. Equilibrium molecular dynamics simulations are employed to examine the stability of Chlorotoxin at various temperatures and ion concentrations of the surrounding solvent environment. The analyses of the root mean square deviation, radial distribution function, and radius of gyration from the molecule's atomic trajectories facilitate prediction of the structural stability of Chlorotoxin under different thermodynamic environments and the optimal temperature and ion concentration for its diffusion in blood.</p>
dc.format.mimetype application/pdf
dc.identifier archive/
dc.identifier.articleid 5933
dc.identifier.contextkey 8808400
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath etd/14926
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 20:28:52 UTC 2022
dc.subject.disciplines Engineering
dc.subject.disciplines Molecular Biology
dc.subject.keywords Mechanical Engineering
dc.subject.keywords Cholorotox
dc.subject.keywords Computer Aided Drug Design
dc.subject.keywords Drug Delivery
dc.subject.keywords Molecular Dynamics
dc.subject.keywords Radial Distribution Function
dc.subject.keywords Thermal Stability
dc.title Molecular dynamics simulation of Chlorotoxin
dc.type article
dc.type.genre thesis
dspace.entity.type Publication
relation.isOrgUnitOfPublication 6d38ab0f-8cc2-4ad3-90b1-67a60c5a6f59 thesis Master of Science
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