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Volumn 8, Issue 10, 2012, Pages 3769-3776

The effects of computational modeling errors on the estimation of statistical mechanical variables

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EID: 84867393067     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct300024z     Document Type: Article
Times cited : (25)

References (12)
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    • Helgaker, T.1    Klopper, W.2    Tew, D.P.3
  • 5
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    • Limits of Free Energy Computation for Protein-Ligand Interactions
    • Merz, K. M. Limits of Free Energy Computation for Protein-Ligand Interactions J. Chem. Theory Comput. 2010, 6 (5) 1769-1776
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    • Merz, K.M.1
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    • Sensitivity of Molecular-Structure to Intramolecular Potentials
    • Susnow, R.; Nachbar, R. B.; Schutt, C.; Rabitz, H. Sensitivity of Molecular-Structure to Intramolecular Potentials J. Phys. Chem. 1991, 95 (22) 8585-8597
    • (1991) J. Phys. Chem. , vol.95 , Issue.22 , pp. 8585-8597
    • Susnow, R.1    Nachbar, R.B.2    Schutt, C.3    Rabitz, H.4
  • 8
    • 0242677236 scopus 로고
    • Systematic Sensitivity Analyses in Free-Energy Perturbation Calculations
    • Wong, C. F. Systematic Sensitivity Analyses in Free-Energy Perturbation Calculations J. Am. Chem. Soc. 1991, 113 (8) 3208-3209
    • (1991) J. Am. Chem. Soc. , vol.113 , Issue.8 , pp. 3208-3209
    • Wong, C.F.1
  • 9
    • 33846254079 scopus 로고    scopus 로고
    • Sensitivity analysis and charge-optimization for flexible ligands: Applicability to lead optimization
    • Gilson, M. K. Sensitivity analysis and charge-optimization for flexible ligands: Applicability to lead optimization J. Chem. Theory Comput. 2006, 2 (2) 259-270
    • (2006) J. Chem. Theory Comput. , vol.2 , Issue.2 , pp. 259-270
    • Gilson, M.K.1
  • 10
    • 80052398418 scopus 로고    scopus 로고
    • Pairwise Additivity of Energy Components for Protein-Ligand Binding: HIV II Protease-Indinavir Case
    • Ucisik, M. N.; Dashti, D. S.; Faver, J. C.; Merz, K. M. Pairwise Additivity of Energy Components for Protein-Ligand Binding: HIV II Protease-Indinavir Case J. Chem. Phys. 2011, 135, 085101
    • (2011) J. Chem. Phys. , vol.135 , pp. 085101
    • Ucisik, M.N.1    Dashti, D.S.2    Faver, J.C.3    Merz, K.M.4
  • 11
    • 0042684649 scopus 로고    scopus 로고
    • Accuracy of error propagation exemplified with ratios of random variables
    • Winzer, P. J. Accuracy of error propagation exemplified with ratios of random variables Rev. Sci. Instrum. 2000, 71 (3) 1447-1454
    • (2000) Rev. Sci. Instrum. , vol.71 , Issue.3 , pp. 1447-1454
    • Winzer, P.J.1
  • 12
    • 70349631761 scopus 로고    scopus 로고
    • Progress and challenges in the automated construction of Markov state models for full protein systems
    • Bowman, G. R.; Beauchamp, K. A.; Boxer, G.; Pande, V. S. Progress and challenges in the automated construction of Markov state models for full protein systems J. Chem. Phys. 2009, 131, 12
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    • Bowman, G.R.1    Beauchamp, K.A.2    Boxer, G.3    Pande, V.S.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.