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 *

75 related articles for article (PubMed ID: 28766729)

  • 1. Estimating and modeling charge transfer from the SAPT induction energy.
    Deng S; Wang Q; Ren P
    J Comput Chem; 2017 Oct; 38(26):2222-2231. PubMed ID: 28766729
    [TBL] [Abstract][Full Text] [Related]  

  • 2. 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]  

  • 3. Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations.
    Naseem-Khan S; Lagardère L; Narth C; Cisneros GA; Ren P; Gresh N; Piquemal JP
    J Chem Theory Comput; 2022 Jun; 18(6):3607-3621. PubMed ID: 35575306
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A QM/MM Derived Polarizable Water Model for Molecular Simulation.
    Visscher KM; Swope WC; Geerke DP
    Molecules; 2018 Nov; 23(12):. PubMed ID: 30501058
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)
    Khan HM; Grauffel C; Broer R; MacKerell AD; Havenith RW; Reuter N
    J Chem Theory Comput; 2016 Nov; 12(11):5585-5595. PubMed ID: 27682345
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning.
    Yang X; Liu C; Ren P
    J Chem Theory Comput; 2024 May; 20(10):4065-4075. PubMed ID: 38742922
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Current status of the AMOEBA polarizable force field.
    Ponder JW; Wu C; Ren P; Pande VS; Chodera JD; Schnieders MJ; Haque I; Mobley DL; Lambrecht DS; DiStasio RA; Head-Gordon M; Clark GN; Johnson ME; Head-Gordon T
    J Phys Chem B; 2010 Mar; 114(8):2549-64. PubMed ID: 20136072
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Quantum Mechanics Characterization of Non-Covalent Interaction in Nucleotide Fragments.
    Tarek Ibrahim M; Wait E; Ren P
    Molecules; 2024 Jul; 29(14):. PubMed ID: 39064837
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Quantum mechanical force field for water with explicit electronic polarization.
    Han J; Mazack MJ; Zhang P; Truhlar DG; Gao J
    J Chem Phys; 2013 Aug; 139(5):054503. PubMed ID: 23927266
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Atomic Polarizabilities for Interactive Dipole Induction Models.
    Litman JM; Liu C; Ren P
    J Chem Inf Model; 2022 Jan; 62(1):79-87. PubMed ID: 34962789
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.
    Zhou N; Lu Z; Wu Q; Zhang Y
    J Chem Phys; 2014 Jun; 140(21):214117. PubMed ID: 24908000
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 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]  

  • 13. Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.
    Carnimeo I; Cappelli C; Barone V
    J Comput Chem; 2015 Dec; 36(31):2271-90. PubMed ID: 26399473
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields.
    Hassan SA
    J Chem Phys; 2012 Aug; 137(7):074102. PubMed ID: 22920098
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.
    Nessler IJ; Litman JM; Schnieders MJ
    Phys Chem Chem Phys; 2016 Nov; 18(44):30313-30322. PubMed ID: 27524378
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields.
    Nochebuena J; Piquemal JP; Liu S; Cisneros GA
    J Chem Theory Comput; 2023 Nov; 19(21):7715-7730. PubMed ID: 37888874
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions.
    Shen H; Veccham SP; Head-Gordon M
    J Chem Theory Comput; 2023 Dec; 19(23):8624-8638. PubMed ID: 38084082
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field Development.
    Lu Z; Zhou N; Wu Q; Zhang Y
    J Chem Theory Comput; 2011 Dec; 7(12):4038-4049. PubMed ID: 22267958
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications.
    Lopes PE; Roux B; Mackerell AD
    Theor Chem Acc; 2009 Sep; 124(1-2):11-28. PubMed ID: 20577578
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Dead-End Elimination with a Polarizable Force Field Repacks PCNA Structures.
    LuCore SD; Litman JM; Powers KT; Gao S; Lynn AM; Tollefson WT; Fenn TD; Washington MT; Schnieders MJ
    Biophys J; 2015 Aug; 109(4):816-26. PubMed ID: 26287633
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 4.