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Journal Abstract Search

353 related items for PubMed ID: 24504703

  • 1. Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4.
    König G, Pickard FC, Mei Y, Brooks BR.
    J Comput Aided Mol Des; 2014 Mar; 28(3):245-57. PubMed ID: 24504703
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  • 2. Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.
    König G, Mei Y, Pickard FC, Simmonett AC, Miller BT, Herbert JM, Woodcock HL, Brooks BR, Shao Y.
    J Chem Theory Comput; 2016 Jan 12; 12(1):332-44. PubMed ID: 26613419
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  • 3. An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations.
    Pickard FC, König G, Simmonett AC, Shao Y, Brooks BR.
    Bioorg Med Chem; 2016 Oct 15; 24(20):4988-4997. PubMed ID: 27667551
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  • 6. Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory.
    Fu J, Liu Y, Wu J.
    J Comput Aided Mol Des; 2014 Mar 15; 28(3):299-304. PubMed ID: 24622881
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  • 7. Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes.
    König G, Hudson PS, Boresch S, Woodcock HL.
    J Chem Theory Comput; 2014 Apr 08; 10(4):1406-1419. PubMed ID: 24803863
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  • 8. Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge.
    Sandberg L.
    J Comput Aided Mol Des; 2014 Mar 08; 28(3):211-9. PubMed ID: 24550133
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  • 9. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.
    König G, Pickard FC, Huang J, Thiel W, MacKerell AD, Brooks BR, York DM.
    Molecules; 2018 Oct 19; 23(10):. PubMed ID: 30347691
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  • 10. Extended solvent-contact model approach to SAMPL4 blind prediction challenge for hydration free energies.
    Park H.
    J Comput Aided Mol Des; 2014 Mar 19; 28(3):175-86. PubMed ID: 24554191
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  • 16. Blind prediction of solvation free energies from the SAMPL4 challenge.
    Mobley DL, Wymer KL, Lim NM, Guthrie JP.
    J Comput Aided Mol Des; 2014 Mar 19; 28(3):135-50. PubMed ID: 24615156
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  • 18. Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.
    Reinisch J, Klamt A.
    J Comput Aided Mol Des; 2014 Mar 19; 28(3):169-73. PubMed ID: 24420026
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  • 20. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.
    Kearns FL, Hudson PS, Boresch S, Woodcock HL.
    Methods Enzymol; 2016 Mar 19; 577():75-104. PubMed ID: 27498635
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