BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

161 related articles for article (PubMed ID: 26235784)

  • 1. Realistic sampling of amino acid geometries for a multipolar polarizable force field.
    Hughes TJ; Cardamone S; Popelier PL
    J Comput Chem; 2015 Sep; 36(24):1844-57. PubMed ID: 26235784
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Multipolar electrostatics based on the Kriging machine learning method: an application to serine.
    Yuan Y; Mills MJ; Popelier PL
    J Mol Model; 2014 Apr; 20(4):2172. PubMed ID: 24633774
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning.
    Fletcher TL; Popelier PL
    J Chem Theory Comput; 2016 Jun; 12(6):2742-51. PubMed ID: 27224739
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Prediction of conformationally dependent atomic multipole moments in carbohydrates.
    Cardamone S; Popelier PL
    J Comput Chem; 2015 Dec; 36(32):2361-73. PubMed ID: 26547500
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine.
    Kandathil SM; Fletcher TL; Yuan Y; Knowles J; Popelier PL
    J Comput Chem; 2013 Aug; 34(21):1850-61. PubMed ID: 23720381
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Tri-peptide reference structures for the calculation of relative solvent accessible surface area in protein amino acid residues.
    Topham CM; Smith JC
    Comput Biol Chem; 2015 Feb; 54():33-43. PubMed ID: 25544680
    [TBL] [Abstract][Full Text] [Related]  

  • 7. FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.
    Fletcher TL; Popelier PL
    J Comput Chem; 2017 May; 38(13):1005-1014. PubMed ID: 28295430
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Toward amino acid typing for proteins in FFLUX.
    Fletcher TL; Popelier PL
    J Comput Chem; 2017 Mar; 38(6):336-345. PubMed ID: 27991680
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Prediction of Intramolecular Polarization of Aromatic Amino Acids Using Kriging Machine Learning.
    Fletcher TL; Davie SJ; Popelier PL
    J Chem Theory Comput; 2014 Sep; 10(9):3708-19. PubMed ID: 26588516
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Atoms-in-molecules study of the genetically encoded amino acids. II. Computational study of molecular geometries.
    Matta CF; Bader RF
    Proteins; 2002 Aug; 48(3):519-38. PubMed ID: 12112676
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Do the neighboring residues in a polypeptide affect the electron distribution of an amino acid significantly? A quantitative study using the quantum theory of atoms in molecules (QTAIM).
    Lorenzo L; Gonzalez Moa MJ; Mandado M; Mosquera RA
    J Chem Inf Model; 2006; 46(5):2056-65. PubMed ID: 16995736
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning.
    Mills MJ; Popelier PL
    J Chem Theory Comput; 2014 Sep; 10(9):3840-56. PubMed ID: 26588529
    [TBL] [Abstract][Full Text] [Related]  

  • 13. High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.
    Kuster DJ; Liu C; Fang Z; Ponder JW; Marshall GR
    PLoS One; 2015; 10(4):e0123146. PubMed ID: 25894612
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Conformational Search for the Building Block of Proteins Based on the Gradient Gravitational Search Algorithm (ConfGGS) Using Force Fields: CHARMM, AMBER, and OPLS-AA.
    Pradhan R; Panigrahi S; Sahu PK
    J Chem Inf Model; 2023 Jan; 63(2):670-690. PubMed ID: 36625780
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics.
    Hughes ZE; Ren E; Thacker JCR; Symons BCB; Silva AF; Popelier PLA
    J Comput Chem; 2020 Mar; 41(7):619-628. PubMed ID: 31747059
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Quantum Chemical Calculations with Machine Learning for Multipolar Electrostatics Prediction in RNA: An Application to Pentose.
    Yuan Y; Yan H; Cui Z; Liu Z; Su W; Zhang R
    J Chem Inf Model; 2022 Sep; 62(17):4122-4133. PubMed ID: 36036609
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer.
    Davie SJ; Di Pasquale N; Popelier PL
    J Comput Chem; 2016 Oct; 37(27):2409-22. PubMed ID: 27535711
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Comprehensive analysis of energy minima of the 20 natural amino acids.
    Yuan Y; Mills MJ; Popelier PL; Jensen F
    J Phys Chem A; 2014 Sep; 118(36):7876-91. PubMed ID: 25084473
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Kriging atomic properties with a variable number of inputs.
    Davie SJ; Di Pasquale N; Popelier PL
    J Chem Phys; 2016 Sep; 145(10):104104. PubMed ID: 27634248
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Gas-phase geometry optimization of biological molecules as a reasonable alternative to a continuum environment description: fact, myth, or fiction?
    Sousa SF; Fernandes PA; Ramos MJ
    J Phys Chem A; 2009 Dec; 113(52):14231-6. PubMed ID: 19780607
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.