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 *

214 related articles for article (PubMed ID: 23947649)

  • 1. Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques.
    Bryce RA; Hillier IH
    Curr Pharm Des; 2014; 20(20):3293-302. PubMed ID: 23947649
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Recent advances toward a general purpose linear-scaling quantum force field.
    Giese TJ; Huang M; Chen H; York DM
    Acc Chem Res; 2014 Sep; 47(9):2812-20. PubMed ID: 24937206
    [TBL] [Abstract][Full Text] [Related]  

  • 3. What Next for Quantum Mechanics in Structure-Based Drug Discovery?
    Bryce RA
    Methods Mol Biol; 2020; 2114():339-353. PubMed ID: 32016902
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization.
    Crespo A; Rodriguez-Granillo A; Lim VT
    Curr Top Med Chem; 2017; 17(23):2663-2680. PubMed ID: 28685695
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.
    Ibrahim MA
    J Chem Inf Model; 2011 Oct; 51(10):2549-59. PubMed ID: 21942911
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Role of substrate dynamics in protein prenylation reactions.
    Chakravorty DK; Merz KM
    Acc Chem Res; 2015 Feb; 48(2):439-48. PubMed ID: 25539152
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Using quantum mechanical approaches to study biological systems.
    Merz KM
    Acc Chem Res; 2014 Sep; 47(9):2804-11. PubMed ID: 25099338
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Toward on-the-fly quantum mechanical/molecular mechanical (QM/MM) docking: development and benchmark of a scoring function.
    Chaskar P; Zoete V; Röhrig UF
    J Chem Inf Model; 2014 Nov; 54(11):3137-52. PubMed ID: 25296988
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.
    Kearns FL; Hudson PS; Boresch S; Woodcock HL
    Methods Enzymol; 2016; 577():75-104. PubMed ID: 27498635
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.
    Huang M; Giese TJ; York DM
    J Comput Chem; 2015 Jul; 36(18):1370-89. PubMed ID: 25943338
    [TBL] [Abstract][Full Text] [Related]  

  • 13. The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design.
    Lepšík M; Řezáč J; Kolář M; Pecina A; Hobza P; Fanfrlík J
    Chempluschem; 2013 Sep; 78(9):921-931. PubMed ID: 31986741
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation: A Tool for Structure-Based Drug Design and Discovery.
    Kulkarni PU; Shah H; Vyas VK
    Mini Rev Med Chem; 2022; 22(8):1096-1107. PubMed ID: 34620049
    [TBL] [Abstract][Full Text] [Related]  

  • 15. 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]  

  • 16. 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]  

  • 17. Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.
    Ferrer S; Ruiz-Pernía J; Martí S; Moliner V; Tuñón I; Bertrán J; Andrés J
    Adv Protein Chem Struct Biol; 2011; 85():81-142. PubMed ID: 21920322
    [TBL] [Abstract][Full Text] [Related]  

  • 18. GAMESS as a free quantum-mechanical platform for drug research.
    Alexeev Y; Mazanetz MP; Ichihara O; Fedorov DG
    Curr Top Med Chem; 2012; 12(18):2013-33. PubMed ID: 23110536
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.
    Giese TJ; Chen H; Huang M; York DM
    J Chem Theory Comput; 2014 Mar; 10(3):1086-1098. PubMed ID: 24803856
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Simulation with quantum mechanics/molecular mechanics for drug discovery.
    Barbault F; Maurel F
    Expert Opin Drug Discov; 2015 Oct; 10(10):1047-57. PubMed ID: 26289577
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.