BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

204 related articles for article (PubMed ID: 27910109)

  • 1. Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.
    Pagliai M; Mancini G; Carnimeo I; De Mitri N; Barone V
    J Comput Chem; 2017 Mar; 38(6):319-335. PubMed ID: 27910109
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.
    Carnimeo I; Cappelli C; Barone V
    J Comput Chem; 2015 Dec; 36(31):2271-90. PubMed ID: 26399473
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution.
    Giovannini T; Olszòwka M; Cappelli C
    J Chem Theory Comput; 2016 Nov; 12(11):5483-5492. PubMed ID: 27704812
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes.
    Giovannini T; Riso RR; Ambrosetti M; Puglisi A; Cappelli C
    J Chem Phys; 2019 Nov; 151(17):174104. PubMed ID: 31703497
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study.
    Skoko S; Ambrosetti M; Giovannini T; Cappelli C
    Molecules; 2020 Dec; 25(24):. PubMed ID: 33322361
    [TBL] [Abstract][Full Text] [Related]  

  • 6. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A; Rivail JL; Assfeld X
    Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V; Lyra ML; Coutinho K; Canuto S
    J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches.
    Petrone A; Cerezo J; Ferrer FJ; Donati G; Improta R; Rega N; Santoro F
    J Phys Chem A; 2015 May; 119(21):5426-38. PubMed ID: 25699575
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution.
    Sepali C; Lafiosca P; Gómez S; Giovannini T; Cappelli C
    Spectrochim Acta A Mol Biomol Spectrosc; 2024 Jan; 305():123485. PubMed ID: 37827000
    [TBL] [Abstract][Full Text] [Related]  

  • 11. When Tautomers Matter: UV-Vis Absorption Spectra of Hypoxanthine in Aqueous Solution from Fully Atomistic Simulations.
    Gómez S; Cappelli C
    Chemphyschem; 2024 May; ():e202400107. PubMed ID: 38747323
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties.
    Prampolini G; Andersen A; Poulter BI; Khalil M; Govind N; Biasin E; Pastore M
    J Chem Theory Comput; 2024 Feb; 20(3):1306-1323. PubMed ID: 38086742
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.
    Schwörer M; Wichmann C; Tavan P
    J Chem Phys; 2016 Mar; 144(11):114504. PubMed ID: 27004884
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Absorption spectra of xanthines in aqueous solution: a computational study.
    Gómez S; Giovannini T; Cappelli C
    Phys Chem Chem Phys; 2020 Mar; 22(10):5929-5941. PubMed ID: 32115599
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Sticking to (first) principles: quantum molecular dynamics and Bayesian probabilistic methods to simulate aquatic pollutant absorption spectra.
    Trerayapiwat K; Ricke N; Cohen P; Poblete A; Rudel H; Eustis SN
    Environ Sci Process Impacts; 2016 Aug; 18(8):1068-77. PubMed ID: 27378210
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Solvent effects on peroxynitrite structure and properties from QM/MM simulations.
    Gonzalez Lebrero MC; Perissinotti LL; Estrin DA
    J Phys Chem A; 2005 Oct; 109(42):9598-604. PubMed ID: 16866413
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques.
    Murugan NA; Kongsted J; Rinkevicius Z; Aidas K; Ågren H
    J Phys Chem B; 2010 Oct; 114(42):13349-57. PubMed ID: 20925401
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Solvent effects on the properties of hyperbranched polythiophenes.
    Torras J; Zanuy D; Aradilla D; Alemán C
    Phys Chem Chem Phys; 2016 Sep; 18(35):24610-9. PubMed ID: 27541726
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions.
    Di Remigio R; Giovannini T; Ambrosetti M; Cappelli C; Frediani L
    J Chem Theory Comput; 2019 Jul; 15(7):4056-4068. PubMed ID: 31244130
    [TBL] [Abstract][Full Text] [Related]  

  • 20. CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach.
    Del Galdo S; Fusè M; Barone V
    Front Chem; 2020; 8():584. PubMed ID: 32733856
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.