BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

179 related articles for article (PubMed ID: 28300179)

  • 21. 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]  

  • 22. Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
    Genheden S; Ryde U; Söderhjelm P
    J Comput Chem; 2015 Oct; 36(28):2114-24. PubMed ID: 26280564
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.
    Antony J; Grimme S; Liakos DG; Neese F
    J Phys Chem A; 2011 Oct; 115(41):11210-20. PubMed ID: 21842894
    [TBL] [Abstract][Full Text] [Related]  

  • 24. A Fragment Quantum Mechanical Method for Metalloproteins.
    Xu M; He X; Zhu T; Zhang JZH
    J Chem Theory Comput; 2019 Feb; 15(2):1430-1439. PubMed ID: 30620584
    [TBL] [Abstract][Full Text] [Related]  

  • 25. An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.
    Jia X; Wang X; Liu J; Zhang JZ; Mei Y; He X
    J Chem Phys; 2013 Dec; 139(21):214104. PubMed ID: 24320361
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Machine learning builds full-QM precision protein force fields in seconds.
    Han Y; Wang Z; Wei Z; Liu J; Li J
    Brief Bioinform; 2021 Nov; 22(6):. PubMed ID: 34017993
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Fragment-Based Quantum Mechanical Calculation of Excited-State Properties of Fluorescent RNAs.
    Shen C; Wang X; He X
    Front Chem; 2021; 9():801062. PubMed ID: 35004616
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems.
    Hostaš J; Jakubec D; Laskowski RA; Gnanasekaran R; Řezáč J; Vondrášek J; Hobza P
    J Chem Theory Comput; 2015 Sep; 11(9):4086-92. PubMed ID: 26575904
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
    Göltl F; Grüneis A; Bučko T; Hafner J
    J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Quantum study of HIV-1 protease-bridge water interaction.
    Duan LL; Tong Y; Mei Y; Zhang QG; Zhang JZ
    J Chem Phys; 2007 Oct; 127(14):145101. PubMed ID: 17935445
    [TBL] [Abstract][Full Text] [Related]  

  • 31. 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]  

  • 32. Exchange-repulsion energy in QM/EFP.
    Viquez Rojas CI; Fine J; Slipchenko LV
    J Chem Phys; 2018 Sep; 149(9):094103. PubMed ID: 30195305
    [TBL] [Abstract][Full Text] [Related]  

  • 33. A novel quantum mechanical/molecular mechanical approach to the free energy calculation for isomerization of glycine in aqueous solution.
    Takahashi H; Kawashima Y; Nitta T; Matubayasi N
    J Chem Phys; 2005 Sep; 123(12):124504. PubMed ID: 16392495
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.
    Liao RZ; Thiel W
    J Comput Chem; 2013 Oct; 34(27):2389-97. PubMed ID: 23913757
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method.
    Krishtal A; Van Alsenoy C; Geerlings P
    J Chem Phys; 2014 May; 140(18):184105. PubMed ID: 24832251
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Dispersion Interactions in QM/EFP.
    Slipchenko LV; Gordon MS; Ruedenberg K
    J Phys Chem A; 2017 Dec; 121(49):9495-9507. PubMed ID: 29120179
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation.
    Chen XH; Zhang JZ
    J Chem Phys; 2006 Jul; 125(4):44903. PubMed ID: 16942188
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Density functional calculations of extended, periodic systems using Coulomb corrected molecular fractionation with conjugated caps method (CC-MFCC).
    Brinkmann L; Heifets E; Kantorovich L
    Phys Chem Chem Phys; 2014 Oct; 16(39):21252-70. PubMed ID: 25177748
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Density functional theory calculations on entire proteins for free energies of binding: application to a model polar binding site.
    Fox SJ; Dziedzic J; Fox T; Tautermann CS; Skylaris CK
    Proteins; 2014 Dec; 82(12):3335-46. PubMed ID: 25212393
    [TBL] [Abstract][Full Text] [Related]  

  • 40. 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]  

    [Previous]   [Next]    [New Search]
    of 9.