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 *

177 related articles for article (PubMed ID: 30274290)

  • 1. Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations.
    Pan X; Rosta E; Shao Y
    Molecules; 2018 Sep; 23(10):. PubMed ID: 30274290
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations.
    Fang D; Duke RE; Cisneros GA
    J Chem Phys; 2015 Jul; 143(4):044103. PubMed ID: 26233103
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies.
    Kamerlin SC; Haranczyk M; Warshel A
    J Phys Chem B; 2009 Feb; 113(5):1253-72. PubMed ID: 19055405
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.
    Pan X; Nam K; Epifanovsky E; Simmonett AC; Rosta E; Shao Y
    J Chem Phys; 2021 Jan; 154(2):024115. PubMed ID: 33445891
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations.
    Kratz EG; Duke RE; Cisneros GA
    Theor Chem Acc; 2016 Jul; 135(7):. PubMed ID: 28367078
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 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]  

  • 8. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V; Lyra ML; Coutinho K; Canuto S
    J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction.
    Guan X; Leven I; Heidar-Zadeh F; Head-Gordon T
    J Chem Inf Model; 2021 Sep; 61(9):4357-4369. PubMed ID: 34490776
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H; Lu Z; Parks JM; Burger SK; Yang W
    J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests.
    Vasilevskaya T; Thiel W
    J Chem Theory Comput; 2016 Aug; 12(8):3561-70. PubMed ID: 27420296
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.
    Yamada K; Koyano Y; Okamoto T; Asada T; Koga N; Nagaoka M
    J Comput Chem; 2011 Nov; 32(14):3092-104. PubMed ID: 21815177
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Evaluation of Representations and Response Models for Polarizable Force Fields.
    Li A; Voronin A; Fenley AT; Gilson MK
    J Phys Chem B; 2016 Aug; 120(33):8668-84. PubMed ID: 27248842
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis.
    Pérez-Barcia Á; Cárdenas G; Nogueira JJ; Mandado M
    J Chem Inf Model; 2023 Feb; 63(3):882-897. PubMed ID: 36661314
    [TBL] [Abstract][Full Text] [Related]  

  • 15. S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.
    Chaudret R; Gresh N; Narth C; Lagardère L; Darden TA; Cisneros GA; Piquemal JP
    J Phys Chem A; 2014 Sep; 118(35):7598-612. PubMed ID: 24878003
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Dynamics on the electronically excited state surface of the bioluminescent firefly luciferase-oxyluciferin system.
    Song CI; Rhee YM
    J Am Chem Soc; 2011 Aug; 133(31):12040-9. PubMed ID: 21728350
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions.
    Cisneros GA; Piquemal JP; Darden TA
    J Phys Chem B; 2006 Jul; 110(28):13682-4. PubMed ID: 16836309
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Effect of protein environment within cytochrome P450cam evaluated using a polarizable-embedding QM/MM method.
    Thellamurege NM; Hirao H
    J Phys Chem B; 2014 Feb; 118(8):2084-92. PubMed ID: 24484442
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
    Dauber-Osguthorpe P; Hagler AT
    J Comput Aided Mol Des; 2019 Feb; 33(2):133-203. PubMed ID: 30506158
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 9.