{"id":{"repo_id":"ksu","oai_identifier":"oai:krex.k-state.edu:2097/41761"},"canonical_url":"https://search.dev.ndltd.org/etd/ksu/oai:krex.k-state.edu:2097/41761","repository":{"repo_id":"ksu","name":"Kansas State University","base_url":"https://krex.k-state.edu/server/oai/request"},"display":{"title":"Development of Kirkwood-Buff derived force field for phospholipids","abstract":"Recently, we have developed an improved force field for the simulation of peptides and proteins. To develop accurate models for lipids, we present force field parameters for the study of 8 glycerophospho lipids in water. The force field parameters for the polar groups of lipids (head groups, glycerol, ester functionalities) were developed to reproduce the experimental Kirkwood-Buff (KB) integrals for small molecule analogs and their mixtures with water. This is not possible for the hydrocarbon tails or the lipids. Consequently, a more traditional approach was used to ensure that a variety of common properties of lipid membranes were reasonably reproduced. The electron density profiles, the area and volume per lipid, the lipid lateral diffusion rates, and the hydrocarbon chain order parameters, were investigated and compared with experimental data where available.","abstract_html":"Recently, we have developed an improved force field for the simulation of peptides and proteins. To develop accurate models for lipids, we present force field parameters for the study of 8 glycerophospho lipids in water. The force field parameters for the polar groups of lipids (head groups, glycerol, ester functionalities) were developed to reproduce the experimental Kirkwood-Buff (KB) integrals for small molecule analogs and their mixtures with water. This is not possible for the hydrocarbon tails or the lipids. Consequently, a more traditional approach was used to ensure that a variety of common properties of lipid membranes were reasonably reproduced. The electron density profiles, the area and volume per lipid, the lipid lateral diffusion rates, and the hydrocarbon chain order parameters, were investigated and compared with experimental data where available.","abstract_has_math":false,"creators":["Gajaweera, Sandun"],"institution":"Kansas State University","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2021,"date_issued":"2021","date_published":"2021","updated_at":"2026-07-27T20:01:22Z","subjects":["Lipids","Molecular dynamics simulations"],"languages":["en_US"],"rights":["© the author. This Item is protected by copyright and/or related rights. 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The force field parameters for the polar groups of lipids (head groups, glycerol, ester functionalities) were developed to reproduce the experimental Kirkwood-Buff (KB) integrals for small molecule analogs and their mixtures with water. This is not possible for the hydrocarbon tails or the lipids. Consequently, a more traditional approach was used to ensure that a variety of common properties of lipid membranes were reasonably reproduced. The electron density profiles, the area and volume per lipid, the lipid lateral diffusion rates, and the hydrocarbon chain order parameters, were investigated and compared with experimental data where available."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Master of Science"]},{"key":"dc:title","label":"Title","values":["Development of Kirkwood-Buff derived force field for phospholipids"]}]}],"canonical_facts":{"dc:creator":["Gajaweera, Sandun"],"dc:date.accessioned":["2021-11-12T15:36:42Z"],"dc:date.available":["2021-11-12T15:36:42Z"],"dc:date.issued":["2021"],"dc:description.abstract":["Recently, we have developed an improved force field for the simulation of peptides and proteins. To develop accurate models for lipids, we present force field parameters for the study of 8 glycerophospho lipids in water. The force field parameters for the polar groups of lipids (head groups, glycerol, ester functionalities) were developed to reproduce the experimental Kirkwood-Buff (KB) integrals for small molecule analogs and their mixtures with water. This is not possible for the hydrocarbon tails or the lipids. Consequently, a more traditional approach was used to ensure that a variety of common properties of lipid membranes were reasonably reproduced. The electron density profiles, the area and volume per lipid, the lipid lateral diffusion rates, and the hydrocarbon chain order parameters, were investigated and compared with experimental data where available."],"dc:description.degree":["Master of Science"],"dc:identifier.uri":["https://hdl.handle.net/2097/41761"],"dc:language.iso":["en_US"],"dc:publisher":["Kansas State University"],"dc:rights":["© the author. This Item is protected by copyright and/or related rights. You are free to use this Item in any way that is permitted by the copyright and related rights legislation that applies to your use. For other uses you need to obtain permission from the rights-holder(s)."],"dc:rights.uri":["http://rightsstatements.org/vocab/InC/1.0/"],"dc:subject":["Lipids","Molecular dynamics simulations"],"dc:title":["Development of Kirkwood-Buff derived force field for phospholipids"],"dc:type":["Thesis"]},"updated_at":"2026-07-27T20:01:22Z"}