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 *

149 related articles for article (PubMed ID: 27732782)

  • 1. Analyzing Complex Reaction Mechanisms Using Path Sampling.
    van Erp TS; Moqadam M; Riccardi E; Lervik A
    J Chem Theory Comput; 2016 Nov; 12(11):5398-5410. PubMed ID: 27732782
    [TBL] [Abstract][Full Text] [Related]  

  • 2. The Adaptive Path Collective Variable: A Versatile Biasing Approach to Compute the Average Transition Path and Free Energy of Molecular Transitions.
    Pérez de Alba Ortíz A; Vreede J; Ensing B
    Methods Mol Biol; 2019; 2022():255-290. PubMed ID: 31396907
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.
    Awasthi S; Kapil V; Nair NN
    J Comput Chem; 2016 Jun; 37(16):1413-24. PubMed ID: 27059305
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics.
    Rowley CN; Woo TK
    J Chem Phys; 2007 Jan; 126(2):024110. PubMed ID: 17228946
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Advances in enhanced sampling along adaptive paths of collective variables.
    Pérez de Alba Ortíz A; Tiwari A; Puthenkalathil RC; Ensing B
    J Chem Phys; 2018 Aug; 149(7):072320. PubMed ID: 30134692
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Rare events via multiple reaction channels sampled by path replica exchange.
    Bolhuis PG
    J Chem Phys; 2008 Sep; 129(11):114108. PubMed ID: 19044951
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Approximating free energy and committor landscapes in standard transition path sampling using virtual interface exchange.
    Brotzakis ZF; Bolhuis PG
    J Chem Phys; 2019 Nov; 151(17):174111. PubMed ID: 31703501
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Exploring the Mechanisms of Reactions in Solution from Transition Path Sampling Molecular Dynamics Simulations.
    Zahn D
    J Chem Theory Comput; 2006 Jan; 2(1):107-14. PubMed ID: 26626385
    [TBL] [Abstract][Full Text] [Related]  

  • 10. 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]  

  • 11. Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes.
    Wang Q; Hammes-Schiffer S
    J Chem Phys; 2006 Nov; 125(18):184102. PubMed ID: 17115733
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables.
    Herringer NSM; Dasetty S; Gandhi D; Lee J; Ferguson AL
    J Chem Theory Comput; 2024 Jan; 20(1):178-198. PubMed ID: 38150421
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Nonlinear reaction coordinate analysis in the reweighted path ensemble.
    Lechner W; Rogal J; Juraszek J; Ensing B; Bolhuis PG
    J Chem Phys; 2010 Nov; 133(17):174110. PubMed ID: 21054009
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Reaction coordinates and transition pathways of rare events via forward flux sampling.
    Borrero EE; Escobedo FA
    J Chem Phys; 2007 Oct; 127(16):164101. PubMed ID: 17979313
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning.
    Fu H; Bian H; Shao X; Cai W
    J Phys Chem Lett; 2024 Feb; 15(6):1774-1783. PubMed ID: 38329095
    [TBL] [Abstract][Full Text] [Related]  

  • 16. On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation.
    Yamamoto T; Miller WH
    J Chem Phys; 2004 Feb; 120(7):3086-99. PubMed ID: 15268461
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The reweighted path ensemble.
    Rogal J; Lechner W; Juraszek J; Ensing B; Bolhuis PG
    J Chem Phys; 2010 Nov; 133(17):174109. PubMed ID: 21054008
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Direct determination of reaction paths and stationary points on potential of mean force surfaces.
    Li G; Cui Q
    J Mol Graph Model; 2005 Oct; 24(2):82-93. PubMed ID: 16005650
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.
    Liu H; Lu Z; Cisneros GA; Yang W
    J Chem Phys; 2004 Jul; 121(2):697-706. PubMed ID: 15260596
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated.
    Ivanov SD; Grant IM; Marx D
    J Chem Phys; 2015 Sep; 143(12):124304. PubMed ID: 26429008
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.