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Volumn 110, Issue 51, 2006, Pages 26337-26348

Stability and migration of metal ions in G4-wires by molecular dynamics simulations

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI METAL ALLOYS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; QUANTUM THEORY; VAN DER WAALS FORCES; WIRE;

EID: 33846338144     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064522y     Document Type: Article
Times cited : (48)

References (60)
  • 1
    • 0001741115 scopus 로고    scopus 로고
    • Atwood, J. L, Davies, J. E. D, MacNicol, D, Vogtle, F, Eds. Pergamon: Oxford
    • Gottarelli, G.; Spada, G. P.; Garbesi, A. In Comprehensive Supramolecular Chemistry; Atwood, J. L.; Davies, J. E. D.; MacNicol, D.; Vogtle, F., Eds. Pergamon: Oxford, 1996; vol. 9, p 483.
    • (1996) Comprehensive Supramolecular Chemistry , vol.9 , pp. 483
    • Gottarelli, G.1    Spada, G.P.2    Garbesi, A.3
  • 11
    • 84906364408 scopus 로고    scopus 로고
    • These transit times are much longer than those commonly estimated for the natural ion channels. Furthermore, they are also much longer than MD simulation time scales. We do not wish to compare these G-quadruplexes to efficient natural ion channels. Yet, by ion channel in this context, we mean a tubular assembly inside of which ions can move along the axis. We also do not wish to sample such a motion by MD, but only to test tendencies to motion and relative behaviors among different ionic species
    • These transit times are much longer than those commonly estimated for the natural ion channels. Furthermore, they are also much longer than MD simulation time scales. We do not wish to compare these G-quadruplexes to efficient natural ion channels. Yet, by "ion channel" in this context, we mean a tubular assembly inside of which ions can move along the axis. We also do not wish to sample such a motion by MD, but only to test tendencies to motion and relative behaviors among different ionic species.
  • 19
    • 84906407220 scopus 로고    scopus 로고
    • private communication. EC project DNA-Based Nanowires, http://cordis.europa.eu/ist/fet/openf.htm, Start date May 1, 2006
    • Kotlyar, A. B. private communication. EC project "DNA-Based Nanowires", http://cordis.europa.eu/ist/fet/openf.htm, Start date May 1, 2006.
    • Kotlyar, A.B.1
  • 27
    • 84906392629 scopus 로고    scopus 로고
    • The external ions were added in a shell around the G4w using a coulombic potential on a grid of 1 Å resolution to roughly minimize the electrostatic energy. The initial positions of the water molecules reproduced a snapshot from a room temperature equilibration for the TIP3P model.
    • The external ions were added in a shell around the G4w using a coulombic potential on a grid of 1 Å resolution to roughly minimize the electrostatic energy. The initial positions of the water molecules reproduced a snapshot from a room temperature equilibration for the TIP3P model.
  • 50
    • 84906364407 scopus 로고    scopus 로고
    • Baroni, S, Dal Corso, A, de Gironcoli, S, Giannozzi, P, Plane-Wave Self-Consistent Field package, version 2.1.3, released on April 20, 2005
    • Baroni, S.; Dal Corso, A.; de Gironcoli, S.; Giannozzi, P. http://www.pwscf.org. "Plane-Wave Self-Consistent Field" package, version 2.1.3, released on April 20, 2005.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.