Structure, dynamics, and energetics of siRNA−cationic vector complexation: a molecular dynamics study
The design and synthesis of safe and efficient nonviral vectors for gene delivery has attracted significant attention in recent years. Previous experiments have revealed that the charge density of a polycation (the carrier) plays a crucial role in complexation and the release of the gene from the co...
Gespeichert in:
| Hauptverfasser: | , , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
June 28, 2010
|
| In: |
The journal of physical chemistry. B, Biophysics, biomaterials, liquids, and soft matter
Year: 2010, Jahrgang: 114, Heft: 28, Pages: 9220-9230 |
| ISSN: | 1520-5207 |
| DOI: | 10.1021/jp911906e |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/jp911906e
|
| Verfasserangaben: | Defang Ouyang, Hong Zhang, Dirk-Peter Herten, Harendra S. Parekh, and Sean C. Smith |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 185051738X | ||
| 003 | DE-627 | ||
| 005 | 20230710130228.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 230619s2010 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1021/jp911906e |2 doi | |
| 035 | |a (DE-627)185051738X | ||
| 035 | |a (DE-599)KXP185051738X | ||
| 035 | |a (OCoLC)1389794042 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Ouyang, Defang |e VerfasserIn |0 (DE-588)1073943992 |0 (DE-627)83001666X |0 (DE-576)435448528 |4 aut | |
| 245 | 1 | 0 | |a Structure, dynamics, and energetics of siRNA−cationic vector complexation |b a molecular dynamics study |c Defang Ouyang, Hong Zhang, Dirk-Peter Herten, Harendra S. Parekh, and Sean C. Smith |
| 264 | 1 | |c June 28, 2010 | |
| 300 | |a 11 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 19.06.2023 | ||
| 520 | |a The design and synthesis of safe and efficient nonviral vectors for gene delivery has attracted significant attention in recent years. Previous experiments have revealed that the charge density of a polycation (the carrier) plays a crucial role in complexation and the release of the gene from the complex in the cytosol. In this work, we adopt an atomistic molecular dynamics simulation approach to study the complexation of short strand duplex RNA with six cationic carrier systems of varying charge and surface topology. The simulations reveal detailed molecular-level pictures of the structures and dynamics of the RNA−polycation complexes. Estimates for the binding free energy indicate that electrostatic contributions are dominant followed by van der Waals interactions. The binding free energy between the 8+polymers and the RNA is found to be larger than that of the 4+polymers, in general agreement with previously published data. Because reliable binding free energies provide an effective index of the ability of the polycationic carrier to bind the nucleic acid and also carry implications for the process of gene release within the cytosol, these novel simulations have the potential to provide us with a much better understanding of key mechanistic aspects of gene−polycation complexation and thereby advance the rational design of nonviral gene delivery systems. | ||
| 700 | 1 | |a Zhang, Hong |e VerfasserIn |4 aut | |
| 700 | 1 | |a Herten, Dirk-Peter |e VerfasserIn |0 (DE-588)1020454768 |0 (DE-627)691223882 |0 (DE-576)360394051 |4 aut | |
| 700 | 1 | |a Parekh, Harendra S. |e VerfasserIn |4 aut | |
| 700 | 1 | |a Smith, Sean C. |e VerfasserIn |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of physical chemistry. B, Biophysics, biomaterials, liquids, and soft matter |d Washington, DC : Americal Chemical Society, 1997 |g 114(2010), 28, Seite 9220-9230 |h Online-Ressource |w (DE-627)320450953 |w (DE-600)2006039-7 |w (DE-576)090889002 |x 1520-5207 |7 nnas |a Structure, dynamics, and energetics of siRNA−cationic vector complexation a molecular dynamics study |
| 773 | 1 | 8 | |g volume:114 |g year:2010 |g number:28 |g pages:9220-9230 |g extent:11 |a Structure, dynamics, and energetics of siRNA−cationic vector complexation a molecular dynamics study |
| 776 | 0 | 8 | |i Erscheint auch als |n Druck-Ausgabe |t Structure, dynamics, and energetics of siRNA-cationic vector complexation |d 2010 |w (DE-627)1629534765 |w (DE-576)360702074 |
| 856 | 4 | 0 | |u https://doi.org/10.1021/jp911906e |x Verlag |x Resolving-System |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20230619 | ||
| 993 | |a Article | ||
| 994 | |a 2010 | ||
| 998 | |g 1020454768 |a Herten, Dirk-Peter |m 1020454768:Herten, Dirk-Peter |d 120000 |d 700000 |d 718000 |e 120000PH1020454768 |e 700000PH1020454768 |e 718000PH1020454768 |k 0/120000/ |k 0/700000/ |k 1/700000/718000/ |p 3 | ||
| 999 | |a KXP-PPN185051738X |e 4340384402 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"title":[{"title_sort":"Structure, dynamics, and energetics of siRNA−cationic vector complexation","subtitle":"a molecular dynamics study","title":"Structure, dynamics, and energetics of siRNA−cationic vector complexation"}],"language":["eng"],"origin":[{"dateIssuedKey":"2010","dateIssuedDisp":"June 28, 2010"}],"name":{"displayForm":["Defang Ouyang, Hong Zhang, Dirk-Peter Herten, Harendra S. Parekh, and Sean C. Smith"]},"recId":"185051738X","person":[{"family":"Ouyang","given":"Defang","display":"Ouyang, Defang","role":"aut"},{"role":"aut","given":"Hong","display":"Zhang, Hong","family":"Zhang"},{"role":"aut","family":"Herten","given":"Dirk-Peter","display":"Herten, Dirk-Peter"},{"role":"aut","display":"Parekh, Harendra S.","given":"Harendra S.","family":"Parekh"},{"role":"aut","given":"Sean C.","display":"Smith, Sean C.","family":"Smith"}],"note":["Gesehen am 19.06.2023"],"relHost":[{"recId":"320450953","disp":"Structure, dynamics, and energetics of siRNA−cationic vector complexation a molecular dynamics studyThe journal of physical chemistry. B, Biophysics, biomaterials, liquids, and soft matter","titleAlt":[{"title":"The journal of physical chemistry <Washington, DC> / B"},{"title":"Condensed matter, materials, surfaces, interfaces & biophysical chemistry"}],"language":["eng"],"type":{"media":"Online-Ressource","bibl":"periodical"},"pubHistory":["101.1997 -"],"name":{"displayForm":["American Chemical Society"]},"origin":[{"dateIssuedKey":"1997","publisherPlace":"Washington, DC","publisher":"Americal Chemical Society","dateIssuedDisp":"1997-"}],"title":[{"title":"The journal of physical chemistry","title_sort":"journal of physical chemistry","partname":"Biophysics, biomaterials, liquids, and soft matter"}],"part":{"year":"2010","pages":"9220-9230","text":"114(2010), 28, Seite 9220-9230","volume":"114","extent":"11","issue":"28"},"id":{"eki":["320450953"],"issn":["1520-5207"],"zdb":["2006039-7"]},"physDesc":[{"extent":"Online-Ressource"}],"note":["Gesehen am 30.05.2023"]}],"id":{"doi":["10.1021/jp911906e"],"eki":["185051738X"]},"type":{"media":"Online-Ressource","bibl":"article-journal"},"physDesc":[{"extent":"11 S."}]} | ||
| SRT | |a OUYANGDEFASTRUCTURED2820 | ||