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 *

159 related articles for article (PubMed ID: 28994290)

  • 1. Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field.
    Donati G; Wildman A; Caprasecca S; Lingerfelt DB; Lipparini F; Mennucci B; Li X
    J Phys Chem Lett; 2017 Nov; 8(21):5283-5289. PubMed ID: 28994290
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.
    Thellamurege NM; Cui F; Li H
    J Chem Phys; 2013 Aug; 139(8):084106. PubMed ID: 24006973
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.
    Zeng Q; Liang W
    J Chem Phys; 2015 Oct; 143(13):134104. PubMed ID: 26450289
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Simulating Electron Dynamics in Polarizable Environments.
    Wu X; Teuler JM; Cailliez F; Clavaguéra C; Salahub DR; de la Lande A
    J Chem Theory Comput; 2017 Sep; 13(9):3985-4002. PubMed ID: 28738144
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Chromophore-protein coupling beyond nonpolarizable models: understanding absorption in green fluorescent protein.
    Daday C; Curutchet C; Sinicropi A; Mennucci B; Filippi C
    J Chem Theory Comput; 2015 Oct; 11(10):4825-39. PubMed ID: 26574271
    [TBL] [Abstract][Full Text] [Related]  

  • 6. QuanPol: a full spectrum and seamless QM/MM program.
    Thellamurege NM; Si D; Cui F; Zhu H; Lai R; Li H
    J Comput Chem; 2013 Dec; 34(32):2816-33. PubMed ID: 24122765
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra.
    Jurinovich S; Pescitelli G; Di Bari L; Mennucci B
    Phys Chem Chem Phys; 2014 Aug; 16(31):16407-18. PubMed ID: 24603889
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster.
    Macetti G; Genoni A
    J Chem Theory Comput; 2020 Dec; 16(12):7490-7506. PubMed ID: 33241930
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Accelerating Realtime TDDFT with Block-Orthogonalized Manby-Miller Embedding Theory.
    Koh KJ; Nguyen-Beck TS; Parkhill J
    J Chem Theory Comput; 2017 Sep; 13(9):4173-4178. PubMed ID: 28723221
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation.
    Caprasecca S; Jurinovich S; Viani L; Curutchet C; Mennucci B
    J Chem Theory Comput; 2014 Apr; 10(4):1588-98. PubMed ID: 26580371
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation.
    Si D; Li H
    J Chem Phys; 2010 Oct; 133(14):144112. PubMed ID: 20949992
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.
    Liang W; Pei Z; Mao Y; Shao Y
    J Chem Phys; 2022 Jun; 156(21):210901. PubMed ID: 35676148
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.
    Herbert JM; Zhang X; Morrison AF; Liu J
    Acc Chem Res; 2016 May; 49(5):931-41. PubMed ID: 27100899
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model.
    Gil G; Pipolo S; Delgado A; Rozzi CA; Corni S
    J Chem Theory Comput; 2019 Apr; 15(4):2306-2319. PubMed ID: 30860829
    [TBL] [Abstract][Full Text] [Related]  

  • 16. 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]  

  • 17. Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings.
    Loco D; Lagardère L; Cisneros GA; Scalmani G; Frisch M; Lipparini F; Mennucci B; Piquemal JP
    Chem Sci; 2019 Aug; 10(30):7200-7211. PubMed ID: 31588288
    [TBL] [Abstract][Full Text] [Related]  

  • 18. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.
    Dziedzic J; Mao Y; Shao Y; Ponder J; Head-Gordon T; Head-Gordon M; Skylaris CK
    J Chem Phys; 2016 Sep; 145(12):124106. PubMed ID: 27782640
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory.
    Mennucci B; Cappelli C; Guido CA; Cammi R; Tomasi J
    J Phys Chem A; 2009 Apr; 113(13):3009-20. PubMed ID: 19226132
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.
    Wang H; Yang W
    J Chem Phys; 2016 Jun; 144(22):224107. PubMed ID: 27305996
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.