Matches in SemOpenAlex for { <https://semopenalex.org/work/W1971368081> ?p ?o ?g. }
Showing items 1 to 98 of
98
with 100 items per page.
- W1971368081 abstract "Molecular dynamics (MD) simulations are used to study the interaction of a zwitterionic palmitoyl-oleoyl-phosphatidylcholine (POPC) bilayer with the cationic antimicrobial peptide bovine lactoferricin (LFCinB) in a 100 mM NaCl solution at 310 K. The interaction of LFCinB with POPC is used as a model system for studying the details of membrane-peptide interactions, with the peptide selected because of its antimicrobial nature. Seventy-two 3 ns MD simulations, with six orientations of LFCinB at 12 different distances from a POPC membrane, are carried out to determine the potential of mean force (PMF) or free energy profile for the peptide as a function of the distance between LFCinB and the membrane surface. To calculate the PMF for this relatively large system a new variant of constrained MD and thermodynamic integration is developed. A simplified method for relating the PMF to the LFCinB-membrane binding free energy is described and used to predict a free energy of adsorption (or binding) of -1.05+/-0.39 kcal/mol , and corresponding maximum binding force of about 20 pN, for LFCinB-POPC. The contributions of the ions-LFCinB and the water-LFCinB interactions to the PMF are discussed. The method developed will be a useful starting point for future work simulating peptides interacting with charged membranes and interactions involved in the penetration of membranes, features necessary to understand in order to rationally design peptides as potential alternatives to traditional antibiotics." @default.
- W1971368081 created "2016-06-24" @default.
- W1971368081 creator A5011446168 @default.
- W1971368081 creator A5051703757 @default.
- W1971368081 creator A5066446570 @default.
- W1971368081 creator A5075891287 @default.
- W1971368081 date "2008-03-14" @default.
- W1971368081 modified "2023-09-26" @default.
- W1971368081 title "Prediction of binding free energy for adsorption of antimicrobial peptide lactoferricin B on a POPC membrane" @default.
- W1971368081 cites W1506802427 @default.
- W1971368081 cites W169086348 @default.
- W1971368081 cites W1963680948 @default.
- W1971368081 cites W1971422288 @default.
- W1971368081 cites W1976499671 @default.
- W1971368081 cites W1994778261 @default.
- W1971368081 cites W1995607495 @default.
- W1971368081 cites W2002506550 @default.
- W1971368081 cites W2004904244 @default.
- W1971368081 cites W2017829285 @default.
- W1971368081 cites W2027296812 @default.
- W1971368081 cites W2027408247 @default.
- W1971368081 cites W2049475242 @default.
- W1971368081 cites W2054602599 @default.
- W1971368081 cites W2071377225 @default.
- W1971368081 cites W2106140689 @default.
- W1971368081 cites W2140925885 @default.
- W1971368081 cites W2162166182 @default.
- W1971368081 cites W2165467737 @default.
- W1971368081 cites W2165500804 @default.
- W1971368081 cites W2170792377 @default.
- W1971368081 cites W3017082821 @default.
- W1971368081 cites W4243935712 @default.
- W1971368081 doi "https://doi.org/10.1103/physreve.77.031913" @default.
- W1971368081 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18517428" @default.
- W1971368081 hasPublicationYear "2008" @default.
- W1971368081 type Work @default.
- W1971368081 sameAs 1971368081 @default.
- W1971368081 citedByCount "36" @default.
- W1971368081 countsByYear W19713680812012 @default.
- W1971368081 countsByYear W19713680812013 @default.
- W1971368081 countsByYear W19713680812014 @default.
- W1971368081 countsByYear W19713680812015 @default.
- W1971368081 countsByYear W19713680812016 @default.
- W1971368081 countsByYear W19713680812017 @default.
- W1971368081 countsByYear W19713680812018 @default.
- W1971368081 countsByYear W19713680812019 @default.
- W1971368081 countsByYear W19713680812020 @default.
- W1971368081 crossrefType "journal-article" @default.
- W1971368081 hasAuthorship W1971368081A5011446168 @default.
- W1971368081 hasAuthorship W1971368081A5051703757 @default.
- W1971368081 hasAuthorship W1971368081A5066446570 @default.
- W1971368081 hasAuthorship W1971368081A5075891287 @default.
- W1971368081 hasConcept C141780669 @default.
- W1971368081 hasConcept C147597530 @default.
- W1971368081 hasConcept C159467904 @default.
- W1971368081 hasConcept C175634916 @default.
- W1971368081 hasConcept C185592680 @default.
- W1971368081 hasConcept C192157962 @default.
- W1971368081 hasConcept C2779281246 @default.
- W1971368081 hasConcept C2780943371 @default.
- W1971368081 hasConcept C39944091 @default.
- W1971368081 hasConcept C41625074 @default.
- W1971368081 hasConcept C540938839 @default.
- W1971368081 hasConcept C55493867 @default.
- W1971368081 hasConcept C59593255 @default.
- W1971368081 hasConceptScore W1971368081C141780669 @default.
- W1971368081 hasConceptScore W1971368081C147597530 @default.
- W1971368081 hasConceptScore W1971368081C159467904 @default.
- W1971368081 hasConceptScore W1971368081C175634916 @default.
- W1971368081 hasConceptScore W1971368081C185592680 @default.
- W1971368081 hasConceptScore W1971368081C192157962 @default.
- W1971368081 hasConceptScore W1971368081C2779281246 @default.
- W1971368081 hasConceptScore W1971368081C2780943371 @default.
- W1971368081 hasConceptScore W1971368081C39944091 @default.
- W1971368081 hasConceptScore W1971368081C41625074 @default.
- W1971368081 hasConceptScore W1971368081C540938839 @default.
- W1971368081 hasConceptScore W1971368081C55493867 @default.
- W1971368081 hasConceptScore W1971368081C59593255 @default.
- W1971368081 hasIssue "3" @default.
- W1971368081 hasLocation W19713680811 @default.
- W1971368081 hasLocation W19713680812 @default.
- W1971368081 hasOpenAccess W1971368081 @default.
- W1971368081 hasPrimaryLocation W19713680811 @default.
- W1971368081 hasRelatedWork W1966683352 @default.
- W1971368081 hasRelatedWork W1972960246 @default.
- W1971368081 hasRelatedWork W1989868560 @default.
- W1971368081 hasRelatedWork W2003537344 @default.
- W1971368081 hasRelatedWork W2064735166 @default.
- W1971368081 hasRelatedWork W2507728244 @default.
- W1971368081 hasRelatedWork W2766443025 @default.
- W1971368081 hasRelatedWork W2925795332 @default.
- W1971368081 hasRelatedWork W3122864963 @default.
- W1971368081 hasRelatedWork W2277120967 @default.
- W1971368081 hasVolume "77" @default.
- W1971368081 isParatext "false" @default.
- W1971368081 isRetracted "false" @default.
- W1971368081 magId "1971368081" @default.
- W1971368081 workType "article" @default.