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 *

143 related articles for article (PubMed ID: 23678385)

  • 1.
    Wu P; Hu X; Yang W
    J Phys Chem Lett; 2011 Sep; 2(17):2099-2103. PubMed ID: 23678385
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. Accurate calculation of conformational free energy differences in explicit water: the confinement-solvation free energy approach.
    Esque J; Cecchini M
    J Phys Chem B; 2015 Apr; 119(16):5194-207. PubMed ID: 25807150
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Estimating the ligand-binding affinity via λ-dependent umbrella sampling simulations.
    Ngo ST
    J Comput Chem; 2021 Jan; 42(2):117-123. PubMed ID: 33078419
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.
    Deng N; Zhang BW; Levy RM
    J Chem Theory Comput; 2015 Jun; 11(6):2868-78. PubMed ID: 26236174
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics.
    Abrams JB; Rosso L; Tuckerman ME
    J Chem Phys; 2006 Aug; 125(7):074115. PubMed ID: 16942330
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Alchemical Free-Energy Calculations by Multiple-Replica λ-Dynamics: The Conveyor Belt Thermodynamic Integration Scheme.
    Hahn DF; Hünenberger PH
    J Chem Theory Comput; 2019 Apr; 15(4):2392-2419. PubMed ID: 30821973
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. On the Use of Enveloping Distribution Sampling (EDS) to Compute Free Enthalpy Differences between Different Conformational States of Molecules: Application to 310-, α-, and π-Helices.
    Lin Z; Liu H; Riniker S; van Gunsteren WF
    J Chem Theory Comput; 2011 Dec; 7(12):3884-97. PubMed ID: 26598335
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations.
    Sadowsky D; Arey JS
    Phys Chem Chem Phys; 2020 Apr; 22(15):8021-8034. PubMed ID: 32239035
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field.
    Suzuoka D; Takahashi H; Ishiyama T; Morita A
    J Chem Phys; 2012 Dec; 137(21):214503. PubMed ID: 23231247
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. 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]  

  • 15. ES/IS: estimation of conformational free energy by combining dynamics simulations with explicit solvent with an implicit solvent continuum model.
    Vorobjev YN; Hermans J
    Biophys Chem; 1999 Apr; 78(1-2):195-205. PubMed ID: 10343388
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Single-ion solvation free energy: A new cluster-continuum approach based on the cluster expansion method.
    Rufino VC; Pliego JR
    Phys Chem Chem Phys; 2021 Dec; 23(47):26902-26910. PubMed ID: 34825676
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model.
    Aleksandrov A; Lin FY; Roux B; MacKerell AD
    J Comput Chem; 2018 Aug; 39(22):1707-1719. PubMed ID: 29737546
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Graphical Gaussian process regression model for aqueous solvation free energy prediction of organic molecules in redox flow batteries.
    Gao P; Yang X; Tang YH; Zheng M; Andersen A; Murugesan V; Hollas A; Wang W
    Phys Chem Chem Phys; 2021 Nov; 23(43):24892-24904. PubMed ID: 34724700
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Multistate λ-local-elevation umbrella-sampling (MS-λ-LEUS): method and application to the complexation of cations by crown ethers.
    Bieler NS; Tschopp JP; Hünenberger PH
    J Chem Theory Comput; 2015 Jun; 11(6):2575-88. PubMed ID: 26575556
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes.
    Pal A; Pal S; Verma S; Shiga M; Nair NN
    J Comput Chem; 2021 Oct; 42(28):1996-2003. PubMed ID: 34398461
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.