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 *

142 related articles for article (PubMed ID: 26614328)

  • 61. Exploiting QM/MM Capabilities in Geometry Optimization:  A Microiterative Approach Using Electrostatic Embedding.
    Kästner J; Thiel S; Senn HM; Sherwood P; Thiel W
    J Chem Theory Comput; 2007 May; 3(3):1064-72. PubMed ID: 26627425
    [TBL] [Abstract][Full Text] [Related]  

  • 62. Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters.
    Yang ZZ; Wu Y; Zhao DX
    J Chem Phys; 2004 Feb; 120(6):2541-57. PubMed ID: 15268398
    [TBL] [Abstract][Full Text] [Related]  

  • 63. Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2013 Feb; 9(2):1036-42. PubMed ID: 26588746
    [TBL] [Abstract][Full Text] [Related]  

  • 64. Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.
    Steinmann C; Olsen JM; Kongsted J
    J Chem Theory Comput; 2014 Mar; 10(3):981-8. PubMed ID: 26580177
    [TBL] [Abstract][Full Text] [Related]  

  • 65. 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]  

  • 66. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.
    Sumner I; Iyengar SS
    J Chem Phys; 2008 Aug; 129(5):054109. PubMed ID: 18698890
    [TBL] [Abstract][Full Text] [Related]  

  • 67. Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.
    Gresh N; Cisneros GA; Darden TA; Piquemal JP
    J Chem Theory Comput; 2007 Nov; 3(6):1960-1986. PubMed ID: 18978934
    [TBL] [Abstract][Full Text] [Related]  

  • 68. Free energy perturbation study of water dimer dissociation kinetics.
    Ming Y; Lai G; Tong C; Wood RH; Doren DJ
    J Chem Phys; 2004 Jul; 121(2):773-7. PubMed ID: 15260604
    [TBL] [Abstract][Full Text] [Related]  

  • 69. How accurate can a force field become? A polarizable multipole model combined with fragment-wise quantum-mechanical calculations.
    Söderhjelm P; Ryde U
    J Phys Chem A; 2009 Jan; 113(3):617-27. PubMed ID: 19093829
    [TBL] [Abstract][Full Text] [Related]  

  • 70. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2012 Jun; 8(6):1989-98. PubMed ID: 26593833
    [TBL] [Abstract][Full Text] [Related]  

  • 71. Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations.
    Schwabe T; Olsen JM; Sneskov K; Kongsted J; Christiansen O
    J Chem Theory Comput; 2011 Jul; 7(7):2209-17. PubMed ID: 26606490
    [TBL] [Abstract][Full Text] [Related]  

  • 72. On-the-fly ab intito calculations of anharmonic vibrational frequencies: local-monomer theory and application to HCl clusters.
    Mancini JS; Bowman JM
    J Chem Phys; 2013 Oct; 139(16):164115. PubMed ID: 24182012
    [TBL] [Abstract][Full Text] [Related]  

  • 73. Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution.
    Niskanen J; Arul Murugan N; Rinkevicius Z; Vahtras O; Li C; Monti S; Carravetta V; Agren H
    Phys Chem Chem Phys; 2013 Jan; 15(1):244-54. PubMed ID: 23160171
    [TBL] [Abstract][Full Text] [Related]  

  • 74. Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals.
    Böckmann M; Peter C; Site LD; Doltsinis NL; Kremer K; Marx D
    J Chem Theory Comput; 2007 Sep; 3(5):1789-802. PubMed ID: 26627622
    [TBL] [Abstract][Full Text] [Related]  

  • 75. Frequency-dependent force fields for QMMM calculations.
    Harczuk I; Vahtras O; Ågren H
    Phys Chem Chem Phys; 2015 Mar; 17(12):7800-12. PubMed ID: 25714984
    [TBL] [Abstract][Full Text] [Related]  

  • 76. Recent advances in jointed quantum mechanics and molecular mechanics calculations of biological macromolecules: schemes and applications coupled to ab initio calculations.
    Hagiwara Y; Tateno M
    J Phys Condens Matter; 2010 Oct; 22(41):413101. PubMed ID: 21386583
    [TBL] [Abstract][Full Text] [Related]  

  • 77. Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transfer.
    Chelli R; Pagliai M; Procacci P; Cardini G; Schettino V
    J Chem Phys; 2005 Feb; 122(7):074504. PubMed ID: 15743251
    [TBL] [Abstract][Full Text] [Related]  

  • 78. A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein.
    Steindal AH; Olsen JM; Ruud K; Frediani L; Kongsted J
    Phys Chem Chem Phys; 2012 Apr; 14(16):5440-51. PubMed ID: 22407300
    [TBL] [Abstract][Full Text] [Related]  

  • 79. Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent.
    Nakano H; Yamamoto T
    J Chem Phys; 2012 Apr; 136(13):134107. PubMed ID: 22482540
    [TBL] [Abstract][Full Text] [Related]  

  • 80. 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]  

    [Previous]   [Next]    [New Search]
    of 8.