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 *

217 related articles for article (PubMed ID: 25309012)

  • 1. Restrained electrostatic potential atomic partial charges for condensed-phase simulations of carbohydrates.
    Woods RJ; Chappelle R
    Theochem; 2000 Aug; 527(1-3):149-156. PubMed ID: 25309012
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model.
    Janeček M; Kührová P; Mlýnský V; Otyepka M; Šponer J; Banáš P
    J Chem Theory Comput; 2021 Jun; 17(6):3495-3509. PubMed ID: 33999623
    [TBL] [Abstract][Full Text] [Related]  

  • 4. On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps.
    Wang J
    Protein Sci; 2017 Jun; 26(6):1098-1104. PubMed ID: 28370507
    [TBL] [Abstract][Full Text] [Related]  

  • 5. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA; Jagielska A; Scheraga HA
    J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746
    [TBL] [Abstract][Full Text] [Related]  

  • 6. 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]  

  • 7. The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.
    Dupradeau FY; Pigache A; Zaffran T; Savineau C; Lelong R; Grivel N; Lelong D; Rosanski W; Cieplak P
    Phys Chem Chem Phys; 2010 Jul; 12(28):7821-39. PubMed ID: 20574571
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation.
    Jakalian A; Jack DB; Bayly CI
    J Comput Chem; 2002 Dec; 23(16):1623-41. PubMed ID: 12395429
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Communication: Quantum polarized fluctuating charge model: a practical method to include ligand polarizability in biomolecular simulations.
    Kimura SR; Rajamani R; Langley DR
    J Chem Phys; 2011 Dec; 135(23):231101. PubMed ID: 22191857
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Extension of the GLYCAM06 Biomolecular Force Field to Lipids, Lipid Bilayers and Glycolipids.
    Tessier MB; Demarco ML; Yongye AB; Woods RJ
    Mol Simul; 2008; 34(4):349-363. PubMed ID: 22247593
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2).
    Schauperl M; Nerenberg PS; Jang H; Wang LP; Bayly CI; Mobley DL; Gilson MK
    Commun Chem; 2020; 3():. PubMed ID: 34136662
    [TBL] [Abstract][Full Text] [Related]  

  • 12. RESPAC: Method to Determine Partial Charges in Coarse-Grained Protein Model and Its Application to DNA-Binding Proteins.
    Terakawa T; Takada S
    J Chem Theory Comput; 2014 Feb; 10(2):711-21. PubMed ID: 26580048
    [TBL] [Abstract][Full Text] [Related]  

  • 13. 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]  

  • 14. 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]  

  • 15. Assessment of an Electrostatic Energy-Based Charge Model for Modeling the Electrostatic Interactions in Water Solvent.
    Wang X; Wang Y; Guo M; Wang X; Li Y; Zhang JZH
    J Chem Theory Comput; 2023 Sep; 19(18):6294-6312. PubMed ID: 37656610
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional.
    Campañá C; Mussard B; Woo TK
    J Chem Theory Comput; 2009 Oct; 5(10):2866-78. PubMed ID: 26631798
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Conformational dependence of charges in protein simulations.
    Söderhjelm P; Ryde U
    J Comput Chem; 2009 Apr; 30(5):750-60. PubMed ID: 18773405
    [TBL] [Abstract][Full Text] [Related]  

  • 18. A new GROMOS force field for hexopyranose-based carbohydrates.
    Lins RD; Hünenberger PH
    J Comput Chem; 2005 Oct; 26(13):1400-12. PubMed ID: 16035088
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A simple AIMD approach to derive atomic charges for condensed phase simulation of ionic liquids.
    Zhang Y; Maginn EJ
    J Phys Chem B; 2012 Aug; 116(33):10036-48. PubMed ID: 22852554
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.
    Bleiziffer P; Schaller K; Riniker S
    J Chem Inf Model; 2018 Mar; 58(3):579-590. PubMed ID: 29461814
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.