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 *

234 related articles for article (PubMed ID: 34905380)

  • 1. A Benchmark Study of Quantum Mechanics and Quantum Mechanics-Molecular Mechanics Methods for Carbocation Chemistry.
    Zev S; Gupta PK; Pahima E; Major DT
    J Chem Theory Comput; 2022 Jan; 18(1):167-178. PubMed ID: 34905380
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions.
    Paiva P; Ramos MJ; Fernandes PA
    J Comput Chem; 2020 Nov; 41(29):2459-2468. PubMed ID: 32882060
    [TBL] [Abstract][Full Text] [Related]  

  • 3. 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]  

  • 4. DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO-CCSD(T) Benchmark Calculations.
    Blaško M; Pašteka LF; Urban M
    J Phys Chem A; 2021 Sep; 125(34):7382-7395. PubMed ID: 34428051
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. 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]  

  • 7. Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory.
    Bistoni G; Polyak I; Sparta M; Thiel W; Neese F
    J Chem Theory Comput; 2018 Jul; 14(7):3524-3531. PubMed ID: 29883118
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.
    Maurer P; Iftimie R
    J Chem Phys; 2010 Feb; 132(7):074112. PubMed ID: 20170220
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites.
    Zimmerman PM; Head-Gordon M; Bell AT
    J Chem Theory Comput; 2011 Jun; 7(6):1695-703. PubMed ID: 26596433
    [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. QM/MM study of the taxadiene synthase mechanism.
    van Rijn JPM; Escorcia AM; Thiel W
    J Comput Chem; 2019 Aug; 40(21):1902-1910. PubMed ID: 31062376
    [TBL] [Abstract][Full Text] [Related]  

  • 12. How accurate is the description of ligand-protein interactions by a hybrid QM/MM approach?
    Kollar J; Frecer V
    J Mol Model; 2017 Dec; 24(1):11. PubMed ID: 29234892
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Calculations on noncovalent interactions and databases of benchmark interaction energies.
    Hobza P
    Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces.
    Faheem M; Heyden A
    J Chem Theory Comput; 2014 Aug; 10(8):3354-68. PubMed ID: 26588304
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction.
    Chen J; Shao Y; Ho J
    J Phys Chem A; 2019 Jul; 123(26):5580-5589. PubMed ID: 31244115
    [TBL] [Abstract][Full Text] [Related]  

  • 16. A comprehensive benchmark investigation of quantum chemical methods for carbocations.
    de Oliveira MT; Alves JMA; Vrech NL; Braga AAC; Barboza CA
    Phys Chem Chem Phys; 2023 Jan; 25(3):1903-1922. PubMed ID: 36541431
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis.
    Friesner RA; Guallar V
    Annu Rev Phys Chem; 2005; 56():389-427. PubMed ID: 15796706
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 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]  

  • 19. Density Functional Theory-Based Quantum Mechanics/Coarse-Grained Molecular Mechanics: Theory and Implementation.
    Mironenko AV; Voth GA
    J Chem Theory Comput; 2020 Oct; 16(10):6329-6342. PubMed ID: 32877176
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.
    Hu H; Yang W
    Annu Rev Phys Chem; 2008; 59():573-601. PubMed ID: 18393679
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 12.