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 *

137 related articles for article (PubMed ID: 30644738)

  • 1. Free Energy Calculation of Transmembrane Ion Permeation: Sample with a Single Reaction Coordinate and Analysis along Transition Path.
    Guan X; Wei D; Hu D
    J Chem Theory Comput; 2019 Feb; 15(2):1216-1225. PubMed ID: 30644738
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Weighted least square analysis method for free energy calculations.
    Hu D; Guan X; Wang Y
    J Comput Chem; 2018 Oct; 39(28):2397-2404. PubMed ID: 30374999
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Free Energy Calculations on the Water-Chain-Assisted and the Dehydration Mechanisms of Transmembrane Ion Permeation.
    Guan X; Wei DQ; Hu D
    J Chem Theory Comput; 2020 Jan; 16(1):700-710. PubMed ID: 31769987
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Transmembrane Permeation Mechanism of Charged Methyl Guanidine.
    Wang Y; Hu D; Wei D
    J Chem Theory Comput; 2014 Apr; 10(4):1717-26. PubMed ID: 26580380
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Bennett's acceptance ratio and histogram analysis methods enhanced by umbrella sampling along a reaction coordinate in configurational space.
    Kim I; Allen TW
    J Chem Phys; 2012 Apr; 136(16):164103. PubMed ID: 22559466
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Free energetics and the role of water in the permeation of methyl guanidinium across the bilayer-water interface: insights from molecular dynamics simulations using charge equilibration potentials.
    Ou S; Lucas TR; Zhong Y; Bauer BA; Hu Y; Patel S
    J Phys Chem B; 2013 Apr; 117(13):3578-92. PubMed ID: 23409975
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Free-energy calculations along a high-dimensional fragmented path with constrained dynamics.
    Chen C; Huang Y; Xiao Y
    Phys Rev E Stat Nonlin Soft Matter Phys; 2012 Sep; 86(3 Pt 1):031901. PubMed ID: 23030938
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles.
    Zhang Y; Voth GA
    J Chem Theory Comput; 2011 Jul; 7(7):2277-2283. PubMed ID: 25100923
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Automated Search of Minimum Free-Energy Path by Umbrella Integration.
    Mitsuta Y; Yamanaka S; Kawakami T; Okumura M
    J Comput Chem; 2018 Sep; 39(23):1913-1921. PubMed ID: 30247767
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Free energy calculation using molecular dynamics simulation combined with the three-dimensional reference interaction site model theory. II. Thermodynamic integration along a spatial reaction coordinate.
    Miyata T; Ikuta Y; Hirata F
    J Chem Phys; 2011 Jan; 134(4):044127. PubMed ID: 21280707
    [TBL] [Abstract][Full Text] [Related]  

  • 13. An algorithm to find minimum free-energy paths using umbrella integration.
    Bohner MU; Kästner J
    J Chem Phys; 2012 Jul; 137(3):034105. PubMed ID: 22830681
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers.
    Jämbeck JP; Lyubartsev AP
    J Phys Chem Lett; 2013 Jun; 4(11):1781-7. PubMed ID: 26283109
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Simulations of Pore Formation in Lipid Membranes: Reaction Coordinates, Convergence, Hysteresis, and Finite-Size Effects.
    Awasthi N; Hub JS
    J Chem Theory Comput; 2016 Jul; 12(7):3261-9. PubMed ID: 27254744
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Free Energy Calculations of Membrane Permeation: Challenges Due to Strong Headgroup-Solute Interactions.
    Pokhrel N; Maibaum L
    J Chem Theory Comput; 2018 Mar; 14(3):1762-1771. PubMed ID: 29406707
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The permeation of potassium ions through the lipid scrambling path of the membrane protein nhTMEM16.
    Cheng X; Khelashvili G; Weinstein H
    Front Mol Biosci; 2022; 9():903972. PubMed ID: 35942471
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Designing Reaction Coordinate for Ion-Induced Pore-Assisted Mechanism of Halide Ions Permeation through Lipid Bilayer by Umbrella Sampling.
    Mathath AV; Das BK; Chakraborty D
    J Chem Inf Model; 2023 Dec; 63(24):7778-7790. PubMed ID: 38050816
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase.
    Doron D; Kohen A; Major DT
    J Chem Theory Comput; 2012 Jul; 8(7):2484-96. PubMed ID: 26588977
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Transition-Path Probability as a Test of Reaction-Coordinate Quality Reveals DNA Hairpin Folding Is a One-Dimensional Diffusive Process.
    Neupane K; Manuel AP; Lambert J; Woodside MT
    J Phys Chem Lett; 2015 Mar; 6(6):1005-10. PubMed ID: 26262860
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.