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 *

189 related articles for article (PubMed ID: 25195924)

  • 1. Averaging techniques for reaction barriers in QM/MM simulations.
    Cooper AM; Kästner J
    Chemphyschem; 2014 Oct; 15(15):3264-9. PubMed ID: 25195924
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. 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]  

  • 4. Reaction mechanism of Ru(II) piano-stool complexes: umbrella sampling QM/MM MD study.
    Futera Z; Burda JV
    J Comput Chem; 2014 Jul; 35(19):1446-56. PubMed ID: 24865949
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
    Atta-Fynn R; Bylaska EJ; Schenter GK; de Jong WA
    J Phys Chem A; 2011 May; 115(18):4665-77. PubMed ID: 21500828
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Intra- and intermolecular interaction inducing pyramidalization on both sides of a proline dipeptide during isomerization: an ab initio QM/MM molecular dynamics simulation study in explicit water.
    Yonezawa Y; Nakata K; Sakakura K; Takada T; Nakamura H
    J Am Chem Soc; 2009 Apr; 131(12):4535-40. PubMed ID: 19267429
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. 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]  

  • 9. Insights into the phosphatase and the synthase activities of human bisphosphoglycerate mutase: a quantum mechanics/molecular mechanics simulation.
    Chu WT; Zheng QC; Zhang HX
    Phys Chem Chem Phys; 2014 Mar; 16(9):3946-54. PubMed ID: 24441588
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Introduction to QM/MM simulations.
    Groenhof G
    Methods Mol Biol; 2013; 924():43-66. PubMed ID: 23034745
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
    Heimdal J; Ryde U
    Phys Chem Chem Phys; 2012 Sep; 14(36):12592-604. PubMed ID: 22797613
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Evaluating boundary dependent errors in QM/MM simulations.
    Solt I; Kulhánek P; Simon I; Winfield S; Payne MC; Csányi G; Fuxreiter M
    J Phys Chem B; 2009 Apr; 113(17):5728-35. PubMed ID: 19341253
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Insights into the Lactonase Mechanism of Serum Paraoxonase 1 (PON1): Experimental and Quantum Mechanics/Molecular Mechanics (QM/MM) Studies.
    Le QA; Kim S; Chang R; Kim YH
    J Phys Chem B; 2015 Jul; 119(30):9571-85. PubMed ID: 26146888
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations.
    Mujika JI; Lopez X; Mulholland AJ
    Org Biomol Chem; 2012 Feb; 10(6):1207-18. PubMed ID: 22179261
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics.
    Sun R; Sode O; Dama JF; Voth GA
    J Chem Theory Comput; 2017 May; 13(5):2332-2341. PubMed ID: 28345907
    [TBL] [Abstract][Full Text] [Related]  

  • 17. How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxin.
    Oláh J; van Bergen L; De Proft F; Roos G
    J Biomol Struct Dyn; 2015; 33(3):584-96. PubMed ID: 24762169
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Study of the redox properties of singlet and triplet Tris(2,2'-bipyridine)ruthenium(II) ([Ru(bpy)3]2+) in aqueous solution by full quantum and mixed quantum/classical molecular dynamics simulations.
    Diamantis P; Gonthier JF; Tavernelli I; Rothlisberger U
    J Phys Chem B; 2014 Apr; 118(14):3950-9. PubMed ID: 24611869
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Free energy calculations on disulfide bridges reduction in proteins by combining ab initio and molecular mechanics methods.
    David C; Enescu M
    J Phys Chem B; 2010 Mar; 114(8):3020-7. PubMed ID: 20131764
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2.
    Vasilevskaya T; Khrenova MG; Nemukhin AV; Thiel W
    J Comput Chem; 2016 Jul; 37(19):1801-9. PubMed ID: 27140531
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.