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 *

294 related articles for article (PubMed ID: 28664950)

  • 1. 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]  

  • 2. An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.
    Watanabe HC; Banno M; Sakurai M
    Phys Chem Chem Phys; 2016 Mar; 18(10):7318-33. PubMed ID: 26898993
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method.
    Watanabe HC
    Molecules; 2018 Jul; 23(8):. PubMed ID: 30060503
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Quantitative Analysis of QM/MM Boundary Artifacts and Correction in Adaptive QM/MM Simulations.
    Watanabe HC; Cui Q
    J Chem Theory Comput; 2019 Jul; 15(7):3917-3928. PubMed ID: 31095912
    [TBL] [Abstract][Full Text] [Related]  

  • 5. An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: application to zwitterionic glycine in aqueous solution.
    Takenaka N; Kitamura Y; Koyano Y; Nagaoka M
    J Chem Phys; 2012 Jul; 137(2):024501. PubMed ID: 22803541
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations.
    Lev B; Roux B; Noskov SY
    J Chem Theory Comput; 2013 Sep; 9(9):4165-75. PubMed ID: 26592407
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces.
    Faheem M; Heyden A
    J Chem Theory Comput; 2014 Aug; 10(8):3354-68. PubMed ID: 26588304
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A quantum chemical approach to the free energy calculations in condensed systems: the QM/MM method combined with the theory of energy representation.
    Takahashi H; Matubayasi N; Nakahara M; Nitta T
    J Chem Phys; 2004 Sep; 121(9):3989-99. PubMed ID: 15332945
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H; Lu Z; Parks JM; Burger SK; Yang W
    J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange.
    Duster A; Garza C; Lin H
    Methods Enzymol; 2016; 577():341-57. PubMed ID: 27498644
    [TBL] [Abstract][Full Text] [Related]  

  • 14. QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase.
    Hu H; Lu Z; Yang W
    J Chem Theory Comput; 2007 Mar; 3(2):390-406. PubMed ID: 19079734
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations.
    Lim HK; Lee H; Kim H
    J Chem Theory Comput; 2016 Oct; 12(10):5088-5099. PubMed ID: 27585395
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.
    Shen L; Yang W
    J Chem Theory Comput; 2018 Mar; 14(3):1442-1455. PubMed ID: 29438614
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems.
    Park K; Götz AW; Walker RC; Paesani F
    J Chem Theory Comput; 2012 Aug; 8(8):2868-77. PubMed ID: 26592126
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: a sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation.
    Ma H; Ma Y
    J Chem Phys; 2012 Dec; 137(21):214504. PubMed ID: 23231248
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Calculation of solvation free energy utilizing a constrained QM/MM approach combined with a theory of solutions.
    Takahashi H; Kambe H; Morita A
    J Chem Phys; 2019 Mar; 150(11):114109. PubMed ID: 30902001
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States.
    De Vetta M; Baig O; Steen D; Nogueira JJ; González L
    Molecules; 2018 Nov; 23(11):. PubMed ID: 30424014
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 15.