BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

176 related articles for article (PubMed ID: 32733856)

  • 1. 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]  

  • 2. The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study.
    Del Galdo S; Fusè M; Barone V
    J Chem Theory Comput; 2020 May; 16(5):3294-3306. PubMed ID: 32250614
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches.
    Del Galdo S; Chandramouli B; Mancini G; Barone V
    J Chem Theory Comput; 2019 May; 15(5):3170-3184. PubMed ID: 30951306
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics.
    Mancini G; Del Galdo S; Chandramouli B; Pagliai M; Barone V
    J Chem Theory Comput; 2020 Sep; 16(9):5747-5761. PubMed ID: 32697580
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.
    Jeon J; Yang S; Choi JH; Cho M
    Acc Chem Res; 2009 Sep; 42(9):1280-9. PubMed ID: 19456096
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.
    Cerezo J; Avila Ferrer FJ; Prampolini G; Santoro F
    J Chem Theory Comput; 2015 Dec; 11(12):5810-25. PubMed ID: 26605552
    [TBL] [Abstract][Full Text] [Related]  

  • 9. The role of chlorine position in the electronic circular dichroism of chlorophenyl-ethanol investigated by vibronic calculations.
    Aranda D; Santoro F
    Chirality; 2020 Jul; 32(7):932-948. PubMed ID: 32445432
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Vibronic Coupling Explains the Different Shape of Electronic Circular Dichroism and of Circularly Polarized Luminescence Spectra of Hexahelicenes.
    Liu Y; Cerezo J; Mazzeo G; Lin N; Zhao X; Longhi G; Abbate S; Santoro F
    J Chem Theory Comput; 2016 Jun; 12(6):2799-819. PubMed ID: 27120334
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase.
    Cerezo J; Aranda D; Avila Ferrer FJ; Prampolini G; Santoro F
    J Chem Theory Comput; 2020 Feb; 16(2):1215-1231. PubMed ID: 31855424
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water.
    Zuehlsdorff TJ; Napoli JA; Milanese JM; Markland TE; Isborn CM
    J Chem Phys; 2018 Jul; 149(2):024107. PubMed ID: 30007372
    [TBL] [Abstract][Full Text] [Related]  

  • 13. (TD-)DFT calculation of vibrational and vibronic spectra of riboflavin in solution.
    Klaumünzer B; Kröner D; Saalfrank P
    J Phys Chem B; 2010 Aug; 114(33):10826-34. PubMed ID: 20681576
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution.
    Barone V; Improta R; Rega N
    Acc Chem Res; 2008 May; 41(5):605-16. PubMed ID: 18307319
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model.
    Boulanger E; Thiel W
    J Chem Theory Comput; 2012 Nov; 8(11):4527-38. PubMed ID: 26605612
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution.
    Segalina A; Cerezo J; Prampolini G; Santoro F; Pastore M
    J Chem Theory Comput; 2020 Nov; 16(11):7061-7077. PubMed ID: 33124412
    [TBL] [Abstract][Full Text] [Related]  

  • 17. 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]  

  • 18. Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol.
    Cerezo J; Aranda D; Avila Ferrer FJ; Prampolini G; Mazzeo G; Longhi G; Abbate S; Santoro F
    Chirality; 2018 Jun; 30(6):730-743. PubMed ID: 29660182
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Modeling the Electronic Absorption Spectra of the Indocarbocyanine Cy3.
    Sorour MI; Marcus AH; Matsika S
    Molecules; 2022 Jun; 27(13):. PubMed ID: 35807308
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm.
    Mancini G; Fusè M; Lazzari F; Chandramouli B; Barone V
    J Chem Phys; 2020 Sep; 153(12):124110. PubMed ID: 33003701
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.