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Journal Abstract Search

228 related items for PubMed ID: 24932136

  • 1.
    ; . PubMed ID:
    [No Abstract] [Full Text] [Related]

  • 2. GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.
    Zhao M, Kognole AA, Jo S, Tao A, Hazel A, MacKerell AD.
    J Comput Chem; 2023 Jul 30; 44(20):1719-1732. PubMed ID: 37093676
    [Abstract] [Full Text] [Related]

  • 3. Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water.
    Sun D, Lakkaraju SK, Jo S, MacKerell AD.
    J Chem Theory Comput; 2018 Oct 09; 14(10):5290-5302. PubMed ID: 30183291
    [Abstract] [Full Text] [Related]

  • 4. Enhancing sampling of water rehydration upon ligand binding using variants of grand canonical Monte Carlo.
    Ge Y, Melling OJ, Dong W, Essex JW, Mobley DL.
    J Comput Aided Mol Des; 2022 Oct 09; 36(10):767-779. PubMed ID: 36198874
    [Abstract] [Full Text] [Related]

  • 5. Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo.
    Melling OJ, Samways ML, Ge Y, Mobley DL, Essex JW.
    J Chem Theory Comput; 2023 Feb 14; 19(3):1050-1062. PubMed ID: 36692215
    [Abstract] [Full Text] [Related]

  • 6. Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations.
    Deng Y, Roux B.
    J Chem Phys; 2008 Mar 21; 128(11):115103. PubMed ID: 18361618
    [Abstract] [Full Text] [Related]

  • 7. Accelerating Convergence of Free Energy Computations with Hamiltonian Simulated Annealing of Solvent (HSAS).
    Jiang W.
    J Chem Theory Comput; 2019 Apr 09; 15(4):2179-2186. PubMed ID: 30821969
    [Abstract] [Full Text] [Related]

  • 8. Functional Group Distributions, Partition Coefficients, and Resistance Factors in Lipid Bilayers Using Site Identification by Ligand Competitive Saturation.
    Lind C, Pandey P, Pastor RW, MacKerell AD.
    J Chem Theory Comput; 2021 May 11; 17(5):3188-3202. PubMed ID: 33929848
    [Abstract] [Full Text] [Related]

  • 9. Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks.
    Ekberg V, Samways ML, Misini Ignjatović M, Essex JW, Ryde U.
    ACS Phys Chem Au; 2022 May 25; 2(3):247-259. PubMed ID: 35637786
    [Abstract] [Full Text] [Related]

  • 10. py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD.
    Barhaghi MS, Crawford B, Schwing G, Hardy DJ, Stone JE, Schwiebert L, Potoff J, Tajkhorshid E.
    J Chem Theory Comput; 2022 Aug 09; 18(8):4983-4994. PubMed ID: 35621307
    [Abstract] [Full Text] [Related]

  • 11. An efficient iterative grand canonical Monte Carlo algorithm to determine individual ionic chemical potentials in electrolytes.
    Malasics A, Boda D.
    J Chem Phys; 2010 Jun 28; 132(24):244103. PubMed ID: 20590177
    [Abstract] [Full Text] [Related]

  • 12. Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo.
    Ross GA, Russell E, Deng Y, Lu C, Harder ED, Abel R, Wang L.
    J Chem Theory Comput; 2020 Oct 13; 16(10):6061-6076. PubMed ID: 32955877
    [Abstract] [Full Text] [Related]

  • 13. Thermodynamics and partitioning of homopolymers into a slit-A grand canonical Monte Carlo simulation study.
    Jiang W, Wang Y.
    J Chem Phys; 2004 Aug 22; 121(8):3905-13. PubMed ID: 15303959
    [Abstract] [Full Text] [Related]

  • 14. Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo.
    Ross GA, Bruce Macdonald HE, Cave-Ayland C, Cabedo Martinez AI, Essex JW.
    J Chem Theory Comput; 2017 Dec 12; 13(12):6373-6381. PubMed ID: 29091438
    [Abstract] [Full Text] [Related]

  • 15. Modeling the Nucleation of Weak Electrolytes via Hybrid GCMC/MD Simulation.
    Li X, Schmidt JR.
    J Chem Theory Comput; 2019 Nov 12; 15(11):5883-5893. PubMed ID: 31588744
    [Abstract] [Full Text] [Related]

  • 16. Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques.
    Ge Y, Wych DC, Samways ML, Wall ME, Essex JW, Mobley DL.
    J Chem Theory Comput; 2022 Mar 08; 18(3):1359-1381. PubMed ID: 35148093
    [Abstract] [Full Text] [Related]

  • 17. Methane aqueous fluids in montmorillonite clay interlayer under near-surface geological conditions: a grand canonical Monte Carlo and molecular dynamics simulation study.
    Rao Q, Leng Y.
    J Phys Chem B; 2014 Sep 18; 118(37):10956-65. PubMed ID: 25167085
    [Abstract] [Full Text] [Related]

  • 18. Lattice model for water-solute mixtures.
    Furlan AP, Almarza NG, Barbosa MC.
    J Chem Phys; 2016 Oct 14; 145(14):144501. PubMed ID: 27782509
    [Abstract] [Full Text] [Related]

  • 19. Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system.
    Hansen N, Jakobtorweihen S, Keil FJ.
    J Chem Phys; 2005 Apr 22; 122(16):164705. PubMed ID: 15945697
    [Abstract] [Full Text] [Related]

  • 20. The calculation of chemical potential of organic solutes in dense liquid phases by using expanded ensemble Monte Carlo simulations.
    Chang J.
    J Chem Phys; 2009 Aug 21; 131(7):074103. PubMed ID: 19708728
    [Abstract] [Full Text] [Related]

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