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 *

163 related articles for article (PubMed ID: 31188595)

  • 1. Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations.
    Bistafa C; Kitamura Y; Martins-Costa MTC; Nagaoka M; Ruiz-López MF
    J Chem Theory Comput; 2019 Aug; 15(8):4615-4622. PubMed ID: 31188595
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials.
    Bistafa C; Kitamura Y; Martins-Costa MTC; Nagaoka M; Ruiz-López MF
    J Chem Theory Comput; 2018 Jun; 14(6):3262-3271. PubMed ID: 29741887
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations.
    Tasinato N; Regini G; Stoppa P; Pietropolli Charmet A; Gambi A
    J Chem Phys; 2012 Jun; 136(21):214302. PubMed ID: 22697538
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.
    Xue RJ; Grofe A; Yin H; Qu Z; Gao J; Li H
    J Chem Theory Comput; 2017 Jan; 13(1):191-201. PubMed ID: 28068771
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water.
    Kitamura Y; Takenaka N; Koyano Y; Nagaoka M
    J Chem Theory Comput; 2014 Aug; 10(8):3369-79. PubMed ID: 26588305
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. 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]  

  • 9. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment.
    Liu H; Wang Y; Bowman JM
    J Chem Phys; 2015 May; 142(19):194502. PubMed ID: 26001464
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.
    Sumner I; Iyengar SS
    J Phys Chem A; 2007 Oct; 111(41):10313-24. PubMed ID: 17894476
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Fragment quantum mechanical calculation of proteins and its applications.
    He X; Zhu T; Wang X; Liu J; Zhang JZ
    Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
    [TBL] [Abstract][Full Text] [Related]  

  • 13. FTIR and FT-Raman spectra, molecular geometry, vibrational assignments, first-order hyperpolarizability, ab initio and DFT calculations for 3,4-dimethoxybenzonitrile.
    Jeyavijayan S; Arivazhagan M
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct; 81(1):466-74. PubMed ID: 21752703
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Quantum effects on vibrational and electronic spectra of hydrazine studied by "on-the-fly" ab initio ring polymer molecular dynamics.
    Kaczmarek A; Shiga M; Marx D
    J Phys Chem A; 2009 Mar; 113(10):1985-94. PubMed ID: 19199678
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Vibrational Sum-Frequency Generation Spectroscopy in the Energy Representation from Dual-Level Molecular Dynamics Simulations.
    Martins-Costa MTC; Ruiz-López MF
    J Phys Chem A; 2020 Jul; 124(27):5675-5683. PubMed ID: 32520558
    [TBL] [Abstract][Full Text] [Related]  

  • 16. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine).
    Singh JS
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():625-40. PubMed ID: 25244296
    [TBL] [Abstract][Full Text] [Related]  

  • 17. The specific vibrational modes of GTP in solution and bound to Ras: a detailed theoretical analysis by QM/MM simulations.
    Xia F; Rudack T; Kötting C; Schlitter J; Gerwert K
    Phys Chem Chem Phys; 2011 Dec; 13(48):21451-60. PubMed ID: 22048726
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Vibrational spectroscopy of protonated imidazole and its complexes with water molecules: ab initio anharmonic calculations and experiments.
    Adesokan AA; Chaban GM; Dopfer O; Gerber RB
    J Phys Chem A; 2007 Aug; 111(31):7374-81. PubMed ID: 17500546
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields.
    Gabas F; Conte R; Ceotto M
    J Chem Theory Comput; 2020 Jun; 16(6):3476-3485. PubMed ID: 32374992
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Rapid anharmonic vibrational corrections derived from partial Hessian analysis.
    Hanson-Heine MW; George MW; Besley NA
    J Chem Phys; 2012 Jun; 136(22):224102. PubMed ID: 22713031
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.