These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

201 related articles for article (PubMed ID: 36301936)

  • 21. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett's Acceptance Ratio Methods.
    Giese TJ; York DM
    J Chem Theory Comput; 2019 Oct; 15(10):5543-5562. PubMed ID: 31507179
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation.
    Giese TJ; York DM
    J Chem Theory Comput; 2016 Jun; 12(6):2611-32. PubMed ID: 27171914
    [TBL] [Abstract][Full Text] [Related]  

  • 24. 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; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li
    Prasetyo N; Hünenberger PH; Hofer TS
    J Chem Theory Comput; 2018 Dec; 14(12):6443-6459. PubMed ID: 30284829
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Accelerated Computation of Free Energy Profile at
    Wang JN; Liu W; Li P; Mo Y; Hu W; Zheng J; Pan X; Shao Y; Mei Y
    J Chem Theory Comput; 2021 Mar; 17(3):1318-1325. PubMed ID: 33593057
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation.
    Snyder R; Kim B; Pan X; Shao Y; Pu J
    J Chem Phys; 2023 Aug; 159(5):. PubMed ID: 37530109
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
    Heimdal J; Ryde U
    Phys Chem Chem Phys; 2012 Sep; 14(36):12592-604. PubMed ID: 22797613
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials.
    Khrenova MG; Bulavko ES; Mulashkin FD; Nemukhin AV
    Molecules; 2021 Jun; 26(13):. PubMed ID: 34208932
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.
    Wu J; Shen L; Yang W
    J Chem Phys; 2017 Oct; 147(16):161732. PubMed ID: 29096448
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model.
    Plotnikov NV
    J Chem Theory Comput; 2014 Aug; 10(8):2987-3001. PubMed ID: 25136268
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Fragment quantum mechanical calculation of proteins and its applications.
    He X; Zhu T; Wang X; Liu J; Zhang JZ
    Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Exploring, refining, and validating the paradynamics QM/MM sampling.
    Plotnikov NV; Warshel A
    J Phys Chem B; 2012 Aug; 116(34):10342-56. PubMed ID: 22853800
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis.
    Titmuss SJ; Cummins PL; Rendell AP; Bliznyuk AA; Gready JE
    J Comput Chem; 2002 Nov; 23(14):1314-22. PubMed ID: 12214314
    [TBL] [Abstract][Full Text] [Related]  

  • 35. BAR-based multi-dimensional nonequilibrium pulling for indirect construction of QM/MM free energy landscapes: from semi-empirical to ab initio.
    Sun Z
    Phys Chem Chem Phys; 2019 Oct; 21(39):21942-21959. PubMed ID: 31552953
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Accelerating
    Jadrich RB; Leiding JA
    J Phys Chem B; 2020 Jul; 124(26):5488-5497. PubMed ID: 32484668
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.
    Hu H; Yang W
    Annu Rev Phys Chem; 2008; 59():573-601. PubMed ID: 18393679
    [TBL] [Abstract][Full Text] [Related]  

  • 38. 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; 10(4):1406-1419. PubMed ID: 24803863
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration.
    Hofer TS; Hünenberger PH
    J Chem Phys; 2018 Jun; 148(22):222814. PubMed ID: 29907057
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Accelerated Computation of Free Energy Profile at
    Hu W; Li P; Wang JN; Xue Y; Mo Y; Zheng J; Pan X; Shao Y; Mei Y
    J Chem Theory Comput; 2020 Nov; 16(11):6814-6822. PubMed ID: 32975951
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 11.