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 *

204 related articles for article (PubMed ID: 30902001)

  • 41. A noniterative mean-field QM/MM-type approach with a linear response approximation toward an efficient free-energy evaluation.
    Kido K
    J Comput Chem; 2019 Sep; 40(24):2072-2085. PubMed ID: 31026101
    [TBL] [Abstract][Full Text] [Related]  

  • 42. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V; Lyra ML; Coutinho K; Canuto S
    J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
    [TBL] [Abstract][Full Text] [Related]  

  • 43. Estimates of ligand-binding affinities supported by quantum mechanical methods.
    Söderhjelm P; Kongsted J; Genheden S; Ryde U
    Interdiscip Sci; 2010 Mar; 2(1):21-37. PubMed ID: 20640794
    [TBL] [Abstract][Full Text] [Related]  

  • 44. A multilayered-representation, quantum mechanical/molecular mechanics study of the CH(3)Cl + F(-) reaction in aqueous solution: the reaction mechanism, solvent effects and potential of mean force.
    Zhang J; Xu Y; Chen J; Wang D
    Phys Chem Chem Phys; 2014 Apr; 16(16):7611-7. PubMed ID: 24637944
    [TBL] [Abstract][Full Text] [Related]  

  • 45. An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: An ionic dissociation of a water molecule in the supercritical water.
    Takahashi H; Satou W; Hori T; Nitta T
    J Chem Phys; 2005 Jan; 122(4):44504. PubMed ID: 15740264
    [TBL] [Abstract][Full Text] [Related]  

  • 46. Accurate QM/MM Free Energy Calculations of Enzyme Reactions:  Methylation by Catechol O-Methyltransferase.
    Rod TH; Ryde U
    J Chem Theory Comput; 2005 Nov; 1(6):1240-51. PubMed ID: 26631668
    [TBL] [Abstract][Full Text] [Related]  

  • 47. Development of a quantum mechanics-based free-energy perturbation method: use in the calculation of relative solvation free energies.
    Reddy MR; Singh UC; Erion MD
    J Am Chem Soc; 2004 May; 126(20):6224-5. PubMed ID: 15149207
    [TBL] [Abstract][Full Text] [Related]  

  • 48. Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests.
    Vasilevskaya T; Thiel W
    J Chem Theory Comput; 2016 Aug; 12(8):3561-70. PubMed ID: 27420296
    [TBL] [Abstract][Full Text] [Related]  

  • 49. 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]  

  • 50. An efficient method for the calculation of quantum mechanics/molecular mechanics free energies.
    Woods CJ; Manby FR; Mulholland AJ
    J Chem Phys; 2008 Jan; 128(1):014109. PubMed ID: 18190187
    [TBL] [Abstract][Full Text] [Related]  

  • 51. Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping.
    Xiang Y; Warshel A
    J Phys Chem B; 2008 Jan; 112(3):1007-15. PubMed ID: 18166038
    [TBL] [Abstract][Full Text] [Related]  

  • 52. 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]  

  • 53. Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.
    Anisimov VM; Cavasotto CN
    J Comput Chem; 2011 Jul; 32(10):2254-63. PubMed ID: 21484840
    [TBL] [Abstract][Full Text] [Related]  

  • 54. Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics.
    Jia X; Wang M; Shao Y; König G; Brooks BR; Zhang JZ; Mei Y
    J Chem Theory Comput; 2016 Feb; 12(2):499-511. PubMed ID: 26731197
    [TBL] [Abstract][Full Text] [Related]  

  • 55. Efficient parallel implementations of QM/MM-REMD (quantum mechanical/molecular mechanics-replica-exchange MD) and umbrella sampling: isomerization of H2O2 in aqueous solution.
    Fedorov DG; Sugita Y; Choi CH
    J Phys Chem B; 2013 Jul; 117(26):7996-8002. PubMed ID: 23758321
    [TBL] [Abstract][Full Text] [Related]  

  • 56. Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis.
    Pérez-Barcia Á; Cárdenas G; Nogueira JJ; Mandado M
    J Chem Inf Model; 2023 Feb; 63(3):882-897. PubMed ID: 36661314
    [TBL] [Abstract][Full Text] [Related]  

  • 57. Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.
    Watanabe HC; Kubillus M; Kubař T; Stach R; Mizaikoff B; Ishikita H
    Phys Chem Chem Phys; 2017 Jul; 19(27):17985-17997. PubMed ID: 28664950
    [TBL] [Abstract][Full Text] [Related]  

  • 58. Why is Benzene Soluble in Water? Role of OH/π Interaction in Solvation.
    Takahashi H; Suzuoka D; Morita A
    J Chem Theory Comput; 2015 Mar; 11(3):1181-94. PubMed ID: 26579767
    [TBL] [Abstract][Full Text] [Related]  

  • 59. Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model.
    Shivakumar D; Deng Y; Roux B
    J Chem Theory Comput; 2009 Apr; 5(4):919-30. PubMed ID: 26609601
    [TBL] [Abstract][Full Text] [Related]  

  • 60. An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.
    Jia X; Wang X; Liu J; Zhang JZ; Mei Y; He X
    J Chem Phys; 2013 Dec; 139(21):214104. PubMed ID: 24320361
    [TBL] [Abstract][Full Text] [Related]  

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