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 *

148 related articles for article (PubMed ID: 27709939)

  • 1. Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations.
    Mao Y; Demerdash O; Head-Gordon M; Head-Gordon T
    J Chem Theory Comput; 2016 Nov; 12(11):5422-5437. PubMed ID: 27709939
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.
    Demerdash O; Mao Y; Liu T; Head-Gordon M; Head-Gordon T
    J Chem Phys; 2017 Oct; 147(16):161721. PubMed ID: 29096520
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.
    Mao Y; Shao Y; Dziedzic J; Skylaris CK; Head-Gordon T; Head-Gordon M
    J Chem Theory Comput; 2017 May; 13(5):1963-1979. PubMed ID: 28430427
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.
    Jing Z; Qi R; Liu C; Ren P
    J Chem Phys; 2017 Oct; 147(16):161733. PubMed ID: 29096462
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Inclusion of High-Field Target Data in AMOEBA's Calibration Improves Predictions of Protein-Ion Interactions.
    Delgado JA; Wineman-Fisher V; Pandit S; Varma S
    J Chem Inf Model; 2022 Oct; 62(19):4713-4726. PubMed ID: 36173398
    [TBL] [Abstract][Full Text] [Related]  

  • 6. S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.
    Chaudret R; Gresh N; Narth C; Lagardère L; Darden TA; Cisneros GA; Piquemal JP
    J Phys Chem A; 2014 Sep; 118(35):7598-612. PubMed ID: 24878003
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach.
    Das AK; Liu M; Head-Gordon T
    J Chem Theory Comput; 2022 Feb; 18(2):953-967. PubMed ID: 35072483
    [TBL] [Abstract][Full Text] [Related]  

  • 8. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.
    Dziedzic J; Mao Y; Shao Y; Ponder J; Head-Gordon T; Head-Gordon M; Skylaris CK
    J Chem Phys; 2016 Sep; 145(12):124106. PubMed ID: 27782640
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals.
    Horn PR; Mao Y; Head-Gordon M
    Phys Chem Chem Phys; 2016 Aug; 18(33):23067-79. PubMed ID: 27492057
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Mutually polarizable QM/MM model with in situ optimized localized basis functions.
    Dziedzic J; Head-Gordon T; Head-Gordon M; Skylaris CK
    J Chem Phys; 2019 Feb; 150(7):074103. PubMed ID: 30795653
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.).
    Semrouni D; Isley WC; Clavaguéra C; Dognon JP; Cramer CJ; Gagliardi L
    J Chem Theory Comput; 2013 Jul; 9(7):3062-71. PubMed ID: 26583987
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure.
    Piquemal JP; Perera L; Cisneros GA; Ren P; Pedersen LG; Darden TA
    J Chem Phys; 2006 Aug; 125(5):054511. PubMed ID: 16942230
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions.
    Aldossary A; Gimferrer M; Mao Y; Hao H; Das AK; Salvador P; Head-Gordon T; Head-Gordon M
    J Phys Chem A; 2023 Feb; 127(7):1760-1774. PubMed ID: 36753558
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Screened Electrostatic Interactions in Molecular Mechanics.
    Wang B; Truhlar DG
    J Chem Theory Comput; 2014 Oct; 10(10):4480-7. PubMed ID: 26588144
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Development of Imidazolium-Based Parameters for AMOEBA-IL.
    Vázquez-Cervantes JE; Cisneros GA
    J Phys Chem B; 2023 Jun; 127(24):5481-5493. PubMed ID: 37289438
    [TBL] [Abstract][Full Text] [Related]  

  • 16. From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis.
    Mao Y; Loipersberger M; Horn PR; Das A; Demerdash O; Levine DS; Prasad Veccham S; Head-Gordon T; Head-Gordon M
    Annu Rev Phys Chem; 2021 Apr; 72():641-666. PubMed ID: 33636998
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Charge Transfer Models of Zinc and Magnesium in Water.
    Soniat M; Hartman L; Rick SW
    J Chem Theory Comput; 2015 Apr; 11(4):1658-67. PubMed ID: 26574375
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.
    Cobar EA; Horn PR; Bergman RG; Head-Gordon M
    Phys Chem Chem Phys; 2012 Nov; 14(44):15328-39. PubMed ID: 23052011
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
    Narth C; Lagardère L; Polack É; Gresh N; Wang Q; Bell DR; Rackers JA; Ponder JW; Ren PY; Piquemal JP
    J Comput Chem; 2016 Feb; 37(5):494-506. PubMed ID: 26814845
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Polarization and charge transfer in the hydration of chloride ions.
    Zhao Z; Rogers DM; Beck TL
    J Chem Phys; 2010 Jan; 132(1):014502. PubMed ID: 20078167
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.