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 *

190 related articles for article (PubMed ID: 36251342)

  • 1. Conical Intersections in Solution with Polarizable Embedding: Integral-Exact Direct Reaction Field.
    Liu X; Humeniuk A; Glover WJ
    J Chem Theory Comput; 2022 Nov; 18(11):6826-6839. PubMed ID: 36251342
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Multistate, Polarizable QM/MM Embedding Scheme Based on the Direct Reaction Field Method: Solvatochromic Shifts, Analytical Gradients and Optimizations of Conical Intersections in Solution.
    Humeniuk A; Glover WJ
    J Chem Theory Comput; 2024 Mar; 20(5):2111-2126. PubMed ID: 38330903
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A; Rivail JL; Assfeld X
    Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. Effect of DNA Environment on Electronically Excited States of Methylene Blue Evaluated by a Three-Layered QM/QM/MM ONIOM Scheme.
    Nogueira JJ; Roßbach S; Ochsenfeld C; González L
    J Chem Theory Comput; 2018 Aug; 14(8):4298-4308. PubMed ID: 29906110
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A Polarizable QM/MM Model That Combines the State-Averaged CASSCF and AMOEBA Force Field for Photoreactions in Proteins.
    Song C; Wang LP
    J Chem Theory Comput; 2024 Aug; 20(15):6632-6651. PubMed ID: 39088696
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM; Peslherbe GH
    J Phys Chem B; 2008 Jan; 112(2):636-49. PubMed ID: 18183959
    [TBL] [Abstract][Full Text] [Related]  

  • 9. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Exchange Repulsion in Quantum Mechanical/Effective Fragment Potential Excitation Energies: Beyond Polarizable Embedding.
    Viquez Rojas CI; Slipchenko LV
    J Chem Theory Comput; 2020 Oct; 16(10):6408-6417. PubMed ID: 32786899
    [TBL] [Abstract][Full Text] [Related]  

  • 11. The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein.
    Nåbo LJ; Olsen JMH; Martínez TJ; Kongsted J
    J Chem Theory Comput; 2017 Dec; 13(12):6230-6236. PubMed ID: 29099597
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum.
    Li Q; Mennucci B; Robb MA; Blancafort L; Curutchet C
    J Chem Theory Comput; 2015 Apr; 11(4):1674-82. PubMed ID: 26574377
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. 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]  

  • 15. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.
    Curutchet C; Cupellini L; Kongsted J; Corni S; Frediani L; Steindal AH; Guido CA; Scalmani G; Mennucci B
    J Chem Theory Comput; 2018 Mar; 14(3):1671-1681. PubMed ID: 29439575
    [TBL] [Abstract][Full Text] [Related]  

  • 16. A QM/MM Derived Polarizable Water Model for Molecular Simulation.
    Visscher KM; Swope WC; Geerke DP
    Molecules; 2018 Nov; 23(12):. PubMed ID: 30501058
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems.
    Sokkar P; Boulanger E; Thiel W; Sanchez-Garcia E
    J Chem Theory Comput; 2015 Apr; 11(4):1809-18. PubMed ID: 26574388
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.
    Olsen JM; List NH; Kristensen K; Kongsted J
    J Chem Theory Comput; 2015 Apr; 11(4):1832-42. PubMed ID: 26574389
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Polarizable Embedding with a Transferable H
    Jónsson EÖ; Dohn AO; Jónsson H
    J Chem Theory Comput; 2019 Dec; 15(12):6562-6577. PubMed ID: 31689104
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation.
    Menger MFSJ; Caprasecca S; Mennucci B
    J Chem Theory Comput; 2017 Aug; 13(8):3778-3786. PubMed ID: 28700233
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.