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Journal Abstract Search

250 related items for PubMed ID: 30362750

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  • 2. Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods.
    Caldararu O, Olsson MA, Misini Ignjatović M, Wang M, Ryde U.
    J Comput Aided Mol Des; 2018 Oct; 32(10):1027-1046. PubMed ID: 30203229
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  • 3. Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies.
    Olsson MA, Ryde U.
    J Chem Theory Comput; 2017 May 09; 13(5):2245-2253. PubMed ID: 28355487
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  • 4. Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations.
    Steinmann C, Olsson MA, Ryde U.
    J Chem Theory Comput; 2018 Jun 12; 14(6):3228-3237. PubMed ID: 29768915
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  • 5. Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations.
    Wang M, Mei Y, Ryde U.
    J Chem Theory Comput; 2019 Apr 09; 15(4):2659-2671. PubMed ID: 30811192
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  • 6. Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.
    Olsson MA, Söderhjelm P, Ryde U.
    J Comput Chem; 2016 Jun 30; 37(17):1589-600. PubMed ID: 27117350
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  • 9. Estimates of ligand-binding affinities supported by quantum mechanical methods.
    Söderhjelm P, Kongsted J, Genheden S, Ryde U.
    Interdiscip Sci; 2010 Mar 30; 2(1):21-37. PubMed ID: 20640794
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  • 13. Seeding the multi-dimensional nonequilibrium pulling for Hamiltonian variation: indirect nonequilibrium free energy simulations at QM levels.
    Sun Z, He Q.
    Phys Chem Chem Phys; 2022 Apr 13; 24(15):8800-8819. PubMed ID: 35352744
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  • 14. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z, Yang W.
    J Chem Phys; 2004 Jul 01; 121(1):89-100. PubMed ID: 15260525
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  • 16. Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies.
    Kamerlin SC, Haranczyk M, Warshel A.
    J Phys Chem B; 2009 Feb 05; 113(5):1253-72. PubMed ID: 19055405
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  • 17. Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters.
    Wang J, Shao Q, Cossins BP, Shi J, Chen K, Zhu W.
    J Biomol Struct Dyn; 2016 Feb 05; 34(1):163-76. PubMed ID: 25761118
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