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Like-charge Ion Pairing in Water: An ab initio Molecular Dynamics Study of Aqueous Guanidinium Cations


Vazdar, Mario; Uhlig, Frank; Jungwirth, Pavel
Like-charge Ion Pairing in Water: An ab initio Molecular Dynamics Study of Aqueous Guanidinium Cations // Journal of Physical Chemistry Letters, 3 (2012), 15; 2021-2024 doi:10.1021/jz3007657 (međunarodna recenzija, članak, znanstveni)


Naslov
Like-charge Ion Pairing in Water: An ab initio Molecular Dynamics Study of Aqueous Guanidinium Cations

Autori
Vazdar, Mario ; Uhlig, Frank ; Jungwirth, Pavel

Izvornik
Journal of Physical Chemistry Letters (1948-7185) 3 (2012), 15; 2021-2024

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Like-charge ion pairing; guanidinium ions; ammonium ions; solvation; ab initio molecular dynamics; van der Waals interactions

Sažetak
The existence of like-charge guanidinium-guanidinium contact ion pairs in water is established by ab initio molecular dynamics simulations. Despite direct electrostatic repulsion a contact ion pair is observed between two guanidinium cations, stabilized primarily by their amphiphilic behavior and van der Waals interactions. In a control simulation performed for two aqueous ammonium cations no such contact ion pair is formed. This is the strongest computational evidence so far for the existence of specific contact ion pairing between guanidinium cations in water, with important implications for biological processes involving arginine-rich proteins.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Mirjana Maksić, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Autor s matičnim brojem:
Mario Vazdar, (268682)

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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