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Volumn 100, Issue 26, 1996, Pages 11148-11164

Analysis of coupling schemes in free energy simulations: A unified description of nonbonded contributions to solvation free energies

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Indexed keywords


EID: 0006165024     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952332+     Document Type: Article
Times cited : (38)

References (106)
  • 10
  • 21
  • 40
    • 85033065263 scopus 로고    scopus 로고
    • note
    • 38,39
  • 74
    • 85033053886 scopus 로고    scopus 로고
    • Private communication
    • Roux, B. Private communication.
    • Roux, B.1
  • 76
    • 85033067075 scopus 로고
    • Yale Univ. New Haven, CT
    • Jorgensen, W. L. BOSS V. 3; Yale Univ. New Haven, CT, 1989.
    • (1989) BOSS V. 3
    • Jorgensen, W.L.1
  • 89
    • 85033056798 scopus 로고    scopus 로고
    • note
    • 82 As we mentioned earlier, the free-energy perturbation results do not include modifications of the van der Waals or geometrical parameters. Their contribution was calculated in a second stage and proved to be small: + 2.4 kcal/mol.
  • 91
    • 85033054863 scopus 로고    scopus 로고
    • note
    • 2. For simplicity we have not introduced it in eqs 23-26.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.