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460 related items for PubMed ID: 29884051

  • 1. Integral equation theory based direct and accelerated systematic coarse-graining approaches.
    Mashayak SY, Miao L, Aluru NR.
    J Chem Phys; 2018 Jun 07; 148(21):214105. PubMed ID: 29884051
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  • 3. The CUMULUS coarse graining method: transferable potentials for water and solutes.
    van Hoof B, Markvoort AJ, van Santen RA, Hilbers PA.
    J Phys Chem B; 2011 Aug 25; 115(33):10001-12. PubMed ID: 21740053
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  • 4. A comparative study of coarse-graining methods for polymeric fluids: Mori-Zwanzig vs. iterative Boltzmann inversion vs. stochastic parametric optimization.
    Li Z, Bian X, Yang X, Karniadakis GE.
    J Chem Phys; 2016 Jul 28; 145(4):044102. PubMed ID: 27475343
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  • 6. Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction.
    Markutsya S, Haley A, Gordon MS.
    ACS Omega; 2022 Jul 26; 7(29):25898-25904. PubMed ID: 35910114
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  • 8. On the Density Dependence of the Integral Equation Coarse-Graining Effective Potential.
    Dinpajooh M, Guenza MG.
    J Phys Chem B; 2018 Apr 05; 122(13):3426-3440. PubMed ID: 29144758
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  • 11. Bottom-Up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models with Accurate Dynamics.
    Klippenstein V, van der Vegt NFA.
    J Chem Theory Comput; 2023 Feb 28; 19(4):1099-1110. PubMed ID: 36745567
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  • 15. Coarse-Grained Molecular Dynamics Force-Field for Polyacrylamide in Infinite Dilution Derived from Iterative Boltzmann Inversion and MARTINI Force-Field.
    Banerjee P, Roy S, Nair N.
    J Phys Chem B; 2018 Feb 01; 122(4):1516-1524. PubMed ID: 29278334
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  • 16. Systematic and simulation-free coarse graining of homopolymer melts: a relative-entropy-based study.
    Yang D, Wang Q.
    Soft Matter; 2015 Sep 28; 11(36):7109-18. PubMed ID: 26252719
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  • 17. Thermodynamic state-dependent structure-based coarse-graining of confined water.
    Mashayak SY, Aluru NR.
    J Chem Phys; 2012 Dec 07; 137(21):214707. PubMed ID: 23231256
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  • 20. Representability and Transferability of Kirkwood-Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems.
    Ganguly P, van der Vegt NF.
    J Chem Theory Comput; 2013 Dec 10; 9(12):5247-56. PubMed ID: 26592264
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