BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

239 related articles for article (PubMed ID: 33322361)

  • 21. Some practical approaches to treating electrostatic polarization of proteins.
    Ji C; Mei Y
    Acc Chem Res; 2014 Sep; 47(9):2795-803. PubMed ID: 24883956
    [TBL] [Abstract][Full Text] [Related]  

  • 22. 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]  

  • 23. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
    Patel S; Mackerell AD; Brooks CL
    J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
    [TBL] [Abstract][Full Text] [Related]  

  • 24. QM/MM nonadiabatic decay dynamics of 9H-adenine in aqueous solution.
    Lan Z; Lu Y; Fabiano E; Thiel W
    Chemphyschem; 2011 Jul; 12(10):1989-98. PubMed ID: 21674744
    [TBL] [Abstract][Full Text] [Related]  

  • 25. A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.
    Etienne T; Very T; Perpète EA; Monari A; Assfeld X
    J Phys Chem B; 2013 May; 117(17):4973-80. PubMed ID: 23541279
    [TBL] [Abstract][Full Text] [Related]  

  • 26. 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]  

  • 27. Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.
    Patel SA; Brooks CL
    J Chem Phys; 2006 May; 124(20):204706. PubMed ID: 16774363
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.
    Jiang N; Ma J
    J Phys Chem A; 2008 Oct; 112(40):9854-67. PubMed ID: 18788721
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States.
    De Vetta M; Baig O; Steen D; Nogueira JJ; González L
    Molecules; 2018 Nov; 23(11):. PubMed ID: 30424014
    [TBL] [Abstract][Full Text] [Related]  

  • 30. IR spectra of N-methylacetamide in water predicted by combined quantum mechanical/molecular mechanical molecular dynamics simulations.
    Yang S; Cho M
    J Chem Phys; 2005 Oct; 123(13):134503. PubMed ID: 16223310
    [TBL] [Abstract][Full Text] [Related]  

  • 31. UV-vis spectra of the anticancer camptothecin family drugs in aqueous solution: specific spectroscopic signatures unraveled by a combined computational and experimental study.
    Sanna N; Chillemi G; Gontrani L; Grandi A; Mancini G; Castelli S; Zagotto G; Zazza C; Barone V; Desideri A
    J Phys Chem B; 2009 Apr; 113(16):5369-75. PubMed ID: 19334673
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.
    Giovannini T; Olszówka M; Egidi F; Cheeseman JR; Scalmani G; Cappelli C
    J Chem Theory Comput; 2017 Sep; 13(9):4421-4435. PubMed ID: 28767240
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study.
    Puglisi A; Giovannini T; Antonov L; Cappelli C
    Phys Chem Chem Phys; 2019 Jul; 21(28):15504-15514. PubMed ID: 31259324
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman.
    Gómez S; Rojas-Valencia N; Giovannini T; Restrepo A; Cappelli C
    Molecules; 2022 Jan; 27(2):. PubMed ID: 35056755
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome.
    Schwinn K; Ferré N; Huix-Rotllant M
    J Chem Theory Comput; 2020 Jun; 16(6):3816-3824. PubMed ID: 32320612
    [TBL] [Abstract][Full Text] [Related]  

  • 36. QM/MM calculation of solvent effects on absorption spectra of guanine.
    Parac M; Doerr M; Marian CM; Thiel W
    J Comput Chem; 2010 Jan; 31(1):90-106. PubMed ID: 19412906
    [TBL] [Abstract][Full Text] [Related]  

  • 37. A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals.
    Biswas PK; Gogonea V
    J Chem Phys; 2008 Oct; 129(15):154108. PubMed ID: 19045177
    [TBL] [Abstract][Full Text] [Related]  

  • 38. 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]  

  • 39. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations.
    Mo Y; Gao J
    J Phys Chem B; 2006 Feb; 110(7):2976-80. PubMed ID: 16494296
    [TBL] [Abstract][Full Text] [Related]  

  • 40. The role of UV-B radiation in aquatic and terrestrial ecosystems--an experimental and functional analysis of the evolution of UV-absorbing compounds.
    Rozema J; Björn LO; Bornman JF; Gaberscik A; Häder DP; Trost T; Germ M; Klisch M; Gröniger A; Sinha RP; Lebert M; He YY; Buffoni-Hall R; de Bakker NV; van de Staaij J; Meijkamp BB
    J Photochem Photobiol B; 2002 Feb; 66(1):2-12. PubMed ID: 11849977
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 12.