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 *

135 related articles for article (PubMed ID: 2072123)

  • 21. Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.
    Vanommeslaeghe K; Raman EP; MacKerell AD
    J Chem Inf Model; 2012 Dec; 52(12):3155-68. PubMed ID: 23145473
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges.
    Raček T; Schindler O; Toušek D; Horský V; Berka K; Koča J; Svobodová R
    Nucleic Acids Res; 2020 Jul; 48(W1):W591-W596. PubMed ID: 32402071
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Fast assignment of accurate partial atomic charges: an electronegativity equalization method that accounts for alternate resonance forms.
    Gilson MK; Gilson HS; Potter MJ
    J Chem Inf Comput Sci; 2003; 43(6):1982-97. PubMed ID: 14632449
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Partial atomic charges and their impact on the free energy of solvation.
    Jämbeck JP; Mocci F; Lyubartsev AP; Laaksonen A
    J Comput Chem; 2013 Jan; 34(3):187-97. PubMed ID: 22996256
    [TBL] [Abstract][Full Text] [Related]  

  • 25. A comparison of the CHARMM, AMBER and ECEPP potentials for peptides. II. Phi-psi maps for N-acetyl alanine N'-methyl amide: comparisons, contrasts and simple experimental tests.
    Roterman IK; Lambert MH; Gibson KD; Scheraga HA
    J Biomol Struct Dyn; 1989 Dec; 7(3):421-53. PubMed ID: 2627294
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.
    Lin H; Truhlar DG
    J Phys Chem A; 2005 May; 109(17):3991-4004. PubMed ID: 16833721
    [TBL] [Abstract][Full Text] [Related]  

  • 27. 'Inductive' charges on atoms in proteins: comparative docking with the extended steroid benchmark set and discovery of a novel SHBG ligand.
    Cherkasov A; Shi Z; Li Y; Jones SJ; Fallahi M; Hammond GL
    J Chem Inf Model; 2005; 45(6):1842-53. PubMed ID: 16309292
    [TBL] [Abstract][Full Text] [Related]  

  • 28. A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.
    Duan Y; Wu C; Chowdhury S; Lee MC; Xiong G; Zhang W; Yang R; Cieplak P; Luo R; Lee T; Caldwell J; Wang J; Kollman P
    J Comput Chem; 2003 Dec; 24(16):1999-2012. PubMed ID: 14531054
    [TBL] [Abstract][Full Text] [Related]  

  • 29. The sensitivity of conformational free energies of the alanine dipeptide to atomic site charges.
    Resat H; Maye PV; Mezei M
    Biopolymers; 1997 Jan; 41(1):73-81. PubMed ID: 8986120
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2012 Jun; 8(6):1989-98. PubMed ID: 26593833
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Is an Inductive Effect Explicit Account Required for Atomic Charges Aimed at Use within the Force Fields?
    Shaimardanov AR; Shulga DA; Palyulin VA
    J Phys Chem A; 2022 Sep; 126(36):6278-6294. PubMed ID: 36054931
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator.
    Anisimov VM; Lamoureux G; Vorobyov IV; Huang N; Roux B; MacKerell AD
    J Chem Theory Comput; 2005 Jan; 1(1):153-68. PubMed ID: 26641126
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides.
    Sokalski WA; Keller DA; Ornstein RL; Rein R
    J Comput Chem; 1993; 14(8):970-6. PubMed ID: 11539835
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Iterative Solvers for Empirical Partial Atomic Charges: Breaking the Curse of Cubic Numerical Complexity.
    Shaimardanov AR; Shulga DA; Palyulin VA
    J Chem Inf Model; 2019 Apr; 59(4):1434-1443. PubMed ID: 30883114
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Solvated ensemble averaging in the calculation of partial atomic charges.
    Basma M; Sundara S; Calgan D; Vernali T; Woods RJ
    J Comput Chem; 2001 Aug; 22(11):1125-37. PubMed ID: 17882310
    [TBL] [Abstract][Full Text] [Related]  

  • 36. THE IONIZATION POTENTIALS OF THE PI- AND LONE-PAIR ELECTRONS OF BIOCHEMICAL PURINES AND PYRIMIDINES.
    PULLMAN A; ROSSI M
    Biochim Biophys Acta; 1964 Jul; 88():211-2. PubMed ID: 14203151
    [No Abstract]   [Full Text] [Related]  

  • 37. Conformational analysis of the 20 naturally occurring amino acid residues using ECEPP.
    Zimmerman SS; Pottle MS; Némethy G; Scheraga HA
    Macromolecules; 1977; 10(1):1-9. PubMed ID: 839855
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Developing Improved Charge Sets for the Modeling of the KcsA K(+) Channel Using QM/MM Electrostatic Potentials.
    Bucher D; Guidoni L; Maurer P; Rothlisberger U
    J Chem Theory Comput; 2009 Aug; 5(8):2173-9. PubMed ID: 26613156
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Calculating the electrostatic potential of molecular models with separate evaluations by conventional, vector, and array processors.
    Egan JT; MacElroy RD
    J Comput Chem; 1984; 5(1):72-83. PubMed ID: 11540822
    [TBL] [Abstract][Full Text] [Related]  

  • 40. The inclusion of electrostatic hydration energies in molecular mechanics calculations.
    Gilson MK; Honig B
    J Comput Aided Mol Des; 1991 Feb; 5(1):5-20. PubMed ID: 2072125
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.