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 *

178 related articles for article (PubMed ID: 26690335)

  • 21. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.
    Dieterich JM; Werner HJ; Mata RA; Metz S; Thiel W
    J Chem Phys; 2010 Jan; 132(3):035101. PubMed ID: 20095751
    [TBL] [Abstract][Full Text] [Related]  

  • 22. 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]  

  • 23. Ab Initio Molecular Dynamics Simulations of the S
    Fu Y; Bernasconi L; Liu P
    J Am Chem Soc; 2021 Jan; 143(3):1577-1589. PubMed ID: 33439656
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Ab initio calculations of free-energy reaction barriers.
    Bucko T
    J Phys Condens Matter; 2008 Feb; 20(6):064211. PubMed ID: 21693873
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Analysis of the kinetics and yields of OH radical production from the CH3OCH2 + O2 reaction in the temperature range 195-650 K: an experimental and computational study.
    Eskola AJ; Carr SA; Shannon RJ; Wang B; Blitz MA; Pilling MJ; Seakins PW; Robertson SH
    J Phys Chem A; 2014 Aug; 118(34):6773-88. PubMed ID: 25069059
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Time-resolved gas-phase kinetic and quantum chemical studies of the reaction of silylene with oxygen.
    Becerra R; Bowes SJ; Ogden JS; Cannady JP; Adamovic I; Gordon MS; Almond MJ; Walsh R
    Phys Chem Chem Phys; 2005 Aug; 7(15):2900-8. PubMed ID: 16189609
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations.
    Lee JG; Asciutto E; Babin V; Sagui C; Darden T; Roland C
    J Phys Chem B; 2006 Feb; 110(5):2325-31. PubMed ID: 16471820
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling.
    Ludwig J; Vlachos DG
    J Chem Phys; 2007 Oct; 127(15):154716. PubMed ID: 17949200
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Insight into Group 4 Metallocenium-Mediated Olefin Polymerization Reaction Coordinates Using a Metadynamics Approach.
    Motta A; FragalĂ  IL; Marks TJ
    J Chem Theory Comput; 2013 Aug; 9(8):3491-7. PubMed ID: 26584105
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method.
    Wang M; Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):101-7. PubMed ID: 15260526
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.
    Kumar PP; Kalinichev AG; Kirkpatrick RJ
    J Chem Phys; 2007 May; 126(20):204315. PubMed ID: 17552770
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Frequency adaptive metadynamics for the calculation of rare-event kinetics.
    Wang Y; Valsson O; Tiwary P; Parrinello M; Lindorff-Larsen K
    J Chem Phys; 2018 Aug; 149(7):072309. PubMed ID: 30134721
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Azulene-to-naphthalene rearrangement: the Car-Parrinello metadynamics method explores various reaction mechanisms.
    Stirling A; Iannuzzi M; Laio A; Parrinello M
    Chemphyschem; 2004 Oct; 5(10):1558-68. PubMed ID: 15535555
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.
    Castro-Palacios JC; Rubayo-Soneira J; Ishii K; Yamashita K
    J Chem Phys; 2007 Apr; 126(13):134315. PubMed ID: 17430040
    [TBL] [Abstract][Full Text] [Related]  

  • 35. An ab initio G3-type/statistical theory study of the formation of indene in combustion flames. II. The pathways originating from reactions of cyclic C5 species-cyclopentadiene and cyclopentadienyl radicals.
    Kislov VV; Mebel AM
    J Phys Chem A; 2008 Jan; 112(4):700-16. PubMed ID: 18181589
    [TBL] [Abstract][Full Text] [Related]  

  • 36. 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]  

  • 37. Accelerating chemical reactions: exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics.
    Pierce LC; Markwick PR; McCammon JA; Doltsinis NL
    J Chem Phys; 2011 May; 134(17):174107. PubMed ID: 21548673
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Investigating Tunneling-Controlled Chemical Reactions through Ab Initio Ring Polymer Molecular Dynamics.
    Li X; Huo P
    J Phys Chem Lett; 2021 Jul; 12(28):6714-6721. PubMed ID: 34261316
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Exploring potential energy surfaces for chemical reactions: an overview of some practical methods.
    Schlegel HB
    J Comput Chem; 2003 Sep; 24(12):1514-27. PubMed ID: 12868114
    [TBL] [Abstract][Full Text] [Related]  

  • 40. AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and Testing.
    Liang S; Roitberg AE
    J Chem Theory Comput; 2013 Oct; 9(10):4470-80. PubMed ID: 26589165
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.