BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

412 related articles for article (PubMed ID: 21842358)

  • 1. Real-world predictions from ab initio molecular dynamics simulations.
    Kirchner B; di Dio PJ; Hutter J
    Top Curr Chem; 2012; 307():109-53. PubMed ID: 21842358
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
    Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
    J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics.
    Sun J; Bousquet D; Forbert H; Marx D
    J Chem Phys; 2010 Sep; 133(11):114508. PubMed ID: 20866146
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Dissociation of NaCl in water from ab initio molecular dynamics simulations.
    Timko J; Bucher D; Kuyucak S
    J Chem Phys; 2010 Mar; 132(11):114510. PubMed ID: 20331308
    [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. Density, structure, and dynamics of water: the effect of van der Waals interactions.
    Wang J; Román-Pérez G; Soler JM; Artacho E; Fernández-Serra MV
    J Chem Phys; 2011 Jan; 134(2):024516. PubMed ID: 21241129
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Simulations of ionic liquids, solutions, and surfaces.
    Lynden-Bell RM; Del Pópolo MG; Youngs TG; Kohanoff J; Hanke CG; Harper JB; Pinilla CC
    Acc Chem Res; 2007 Nov; 40(11):1138-45. PubMed ID: 17914887
    [TBL] [Abstract][Full Text] [Related]  

  • 8. A simple AIMD approach to derive atomic charges for condensed phase simulation of ionic liquids.
    Zhang Y; Maginn EJ
    J Phys Chem B; 2012 Aug; 116(33):10036-48. PubMed ID: 22852554
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment.
    Jono R; Watanabe Y; Shimizu K; Terada T
    J Comput Chem; 2010 Apr; 31(6):1168-75. PubMed ID: 19847783
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Clusters, liquids, and crystals of dialkyimidazolium salts. A combined perspective from ab initio and classical computer simulations.
    Del Pópolo MG; Kohanoff J; Lynden-Bell RM; Pinilla C
    Acc Chem Res; 2007 Nov; 40(11):1156-64. PubMed ID: 17979251
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet.
    Rana MK; Chandra A
    J Chem Phys; 2013 May; 138(20):204702. PubMed ID: 23742495
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Ab initio molecular dynamics.
    Laasonen K
    Methods Mol Biol; 2013; 924():29-42. PubMed ID: 23034744
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations.
    Oliveira MJ; Botti S; Marques MA
    Phys Chem Chem Phys; 2011 Sep; 13(33):15055-61. PubMed ID: 21785779
    [TBL] [Abstract][Full Text] [Related]  

  • 14. An ab initio study of the structure and dynamics of bulk liquid Cd and its liquid-vapor interface.
    Calderín L; González LE; González DJ
    J Phys Condens Matter; 2013 Feb; 25(6):065102. PubMed ID: 23334159
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.
    Tanzi L; Benassi P; Nardone M; Ramondo F
    J Phys Chem A; 2014 Dec; 118(51):12229-40. PubMed ID: 25454813
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations.
    Timko J; Kuyucak S
    J Chem Phys; 2012 Nov; 137(20):205106. PubMed ID: 23206041
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Cobalt-porphyrin catalyzed electrochemical reduction of carbon dioxide in water. 2. Mechanism from first principles.
    Leung K; Nielsen IM; Sai N; Medforth C; Shelnutt JA
    J Phys Chem A; 2010 Sep; 114(37):10174-84. PubMed ID: 20726563
    [TBL] [Abstract][Full Text] [Related]  

  • 18. High-pressure study of the methylsulfate and tosylate imidazolium ionic liquids.
    Aparicio S; Alcalde R; García B; Leal JM
    J Phys Chem B; 2009 Apr; 113(16):5593-606. PubMed ID: 19331328
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Ab initio molecular dynamics simulations of the adsorption of H2 on palladium surfaces.
    Gross A
    Chemphyschem; 2010 May; 11(7):1374-81. PubMed ID: 20099293
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.
    Reha D; Valdés H; Vondrásek J; Hobza P; Abu-Riziq A; Crews B; de Vries MS
    Chemistry; 2005 Nov; 11(23):6803-17. PubMed ID: 16092140
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 21.