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Volumn 35, Issue 24, 2014, Pages 1778-1788

Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems

Author keywords

chemical potential; combined quantum mechanical molecular mechanical; electronegativity equalization; ion salvation; polarization

Indexed keywords

ATOMS; CHARGE TRANSFER; CHEMICAL BONDS; CHEMICAL POTENTIAL; CHLORINE COMPOUNDS; DISASTER PREVENTION; ELECTRONEGATIVITY; MOLECULAR DYNAMICS; MOLECULAR MODELING; POLARIZATION; SOLVATION;

EID: 84905588006     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23685     Document Type: Article
Times cited : (24)

References (102)
  • 16
    • 84905591578 scopus 로고    scopus 로고
    • DOI 10.1080/08927022.2014.911870
    • S. Pezeshki, H. Lin, Mol. Simul. 2014, DOI 10.1080/08927022.2014.911870, 1-22.
    • (2014) Mol. Simul. , pp. 1-22
    • Pezeshki, S.1    Lin, H.2
  • 85
    • 0002775934 scopus 로고
    • B. Pullman, Ed.; D. Reidel Publishing Company: Dordrecht
    • H. J. C. Berendsen, J. P. M. Postma, W. F. v. Gunsteren, J. Hermans, In Intermolecular Forces;, B. Pullman, Ed.; D. Reidel Publishing Company: Dordrecht, 1981; pp 331-342.
    • (1981) Intermolecular Forces , pp. 331-342
    • Berendsen, H.J.C.1    Postma, J.P.M.2    Hermans, J.3
  • 87
    • 80053122805 scopus 로고    scopus 로고
    • Washington University: St. Louis, MO
    • J. W. Ponder, TINKER 5.1, Washington University: St. Louis, MO, 2010.
    • (2010) TINKER 5.1
    • Ponder, J.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.