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dc.contributor.authorKoetting, Ceceliaeng
dc.contributor.corporatenameUniversity of Missouri-Columbia. Office of Undergraduate Researcheng
dc.contributor.meetingnameUndergraduate Research and Creative Achievements Forum (2005 : University of Missouri--Columbia)eng
dc.date.issued2005eng
dc.descriptionAbstract only available.eng
dc.descriptionFaculty Mentor: Dr. Rainer Glaser, Chemistryeng
dc.description.abstractDuring this project we took the use of the electronic structure theory in a different direction and focused on molecular mechanics use in molecular dynamics studies. By replicating many simple molecules we will later gain knowledge of the fundamental bonding theory, electron and spin densities, interactions between atoms, as well as the fundamental movements of the molecule. The computer program AMBER was used to retrieve information on how to simulate molecular motion of 10 molecules by applications of ab initio theory and of molecular dynamics methods. Aside from the numerical results, it is one of the attractive features of this project that the results led to high-quality animations. The animations produced are useful for us to learn about molecular motion. These movies help us to understand how different molecules actually move and interact with one another, as well as gain knowledge about fundamental bonding and electron and spin densities.eng
dc.description.sponsorshipLife Sciences Undergraduate Research Opportunity Programeng
dc.identifier.urihttp://hdl.handle.net/10355/812eng
dc.publisherUniversity of Missouri--Columbia. Office of Undergraduate Researcheng
dc.relation.ispartof2005 Undergraduate Research and Creative Achievements Forum (MU)eng
dc.relation.ispartofcommunityUniversity of Missouri-Columbia. Office of Undergraduate Research. Undergraduate Research and Creative Achievements Forumeng
dc.source.urihttp://undergradresearch.missouri.edu/forums-conferences/abstracts/abstract-detail.php?abstractid=358eng
dc.subjectelectronic structure theoryeng
dc.subjectbonding theoryeng
dc.subjectAMBER (computer program)eng
dc.subject.lcshMolecules -- Computer simulationeng
dc.subject.lcshMolecular dynamicseng
dc.titleMolecular dynamics: Making molecules dance [abstract]eng
dc.typeAbstracteng


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