BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

242 related articles for article (PubMed ID: 32016901)

  • 1. Design and SAR Analysis of Covalent Inhibitors Driven by Hybrid QM/MM Simulations.
    Lodola A; Callegari D; Scalvini L; Rivara S; Mor M
    Methods Mol Biol; 2020; 2114():307-337. PubMed ID: 32016901
    [TBL] [Abstract][Full Text] [Related]  

  • 2. The increasing role of QM/MM in drug discovery.
    Lodola A; De Vivo M
    Adv Protein Chem Struct Biol; 2012; 87():337-62. PubMed ID: 22607760
    [TBL] [Abstract][Full Text] [Related]  

  • 3. User-Friendly Quantum Mechanics: Applications for Drug Discovery.
    Kotev M; Sarrat L; Gonzalez CD
    Methods Mol Biol; 2020; 2114():231-255. PubMed ID: 32016897
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Insights into the mechanism and inhibition of fatty acid amide hydrolase from quantum mechanics/molecular mechanics (QM/MM) modelling.
    Lodola A; Mor M; Sirirak J; Mulholland AJ
    Biochem Soc Trans; 2009 Apr; 37(Pt 2):363-7. PubMed ID: 19290863
    [TBL] [Abstract][Full Text] [Related]  

  • 5. QM Implementation in Drug Design: Does It Really Help?
    Liu J; He X
    Methods Mol Biol; 2020; 2114():19-35. PubMed ID: 32016884
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. 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]  

  • 8. Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology.
    van der Kamp MW; Mulholland AJ
    Biochemistry; 2013 Apr; 52(16):2708-28. PubMed ID: 23557014
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.
    Lodola A; Mor M; Hermann JC; Tarzia G; Piomelli D; Mulholland AJ
    Chem Commun (Camb); 2005 Sep; (35):4399-401. PubMed ID: 16136230
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase.
    Capoferri L; Mor M; Sirirak J; Chudyk E; Mulholland AJ; Lodola A
    J Mol Model; 2011 Sep; 17(9):2375-83. PubMed ID: 21365225
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Anandamide hydrolysis in FAAH reveals a dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversion.
    Palermo G; Campomanes P; Cavalli A; Rothlisberger U; De Vivo M
    J Phys Chem B; 2015 Jan; 119(3):789-801. PubMed ID: 25205244
    [TBL] [Abstract][Full Text] [Related]  

  • 13. QM Calculations in ADMET Prediction.
    Pozzan A
    Methods Mol Biol; 2020; 2114():285-305. PubMed ID: 32016900
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.
    Acevedo O; Jorgensen WL
    Acc Chem Res; 2010 Jan; 43(1):142-51. PubMed ID: 19728702
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Computational insights into function and inhibition of fatty acid amide hydrolase.
    Palermo G; Rothlisberger U; Cavalli A; De Vivo M
    Eur J Med Chem; 2015 Feb; 91():15-26. PubMed ID: 25240419
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Application of computational methods to the design of fatty acid amide hydrolase (FAAH) inhibitors based on a carbamic template structure.
    Lodola A; Rivara S; Mor M
    Adv Protein Chem Struct Biol; 2011; 85():1-26. PubMed ID: 21920320
    [TBL] [Abstract][Full Text] [Related]  

  • 17. QM/MM modelling of drug-metabolizing enzymes.
    Lonsdale R; Mulholland AJ
    Curr Top Med Chem; 2014; 14(11):1339-47. PubMed ID: 24805066
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies.
    Simeon S; Jongkon N; Chotpatiwetchkul W; Gleeson MP
    J Comput Aided Mol Des; 2019 Aug; 33(8):745-757. PubMed ID: 31494804
    [TBL] [Abstract][Full Text] [Related]  

  • 19. 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]  

  • 20. QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis.
    van der Kamp MW; Chaudret R; Mulholland AJ
    FEBS J; 2013 Jul; 280(13):3120-31. PubMed ID: 23356661
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.