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 *

163 related articles for article (PubMed ID: 26641916)

  • 1. Improving the QM/MM Description of Chemical Processes:  A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems.
    Martí S; Moliner V; Tuñón I
    J Chem Theory Comput; 2005 Sep; 1(5):1008-16. PubMed ID: 26641916
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.
    Hu H; Lu Z; Parks JM; Burger SK; Yang W
    J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.
    Lu Z; Yang W
    J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Fragment quantum mechanical calculation of proteins and its applications.
    He X; Zhu T; Wang X; Liu J; Zhang JZ
    Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.
    Liu H; Lu Z; Cisneros GA; Yang W
    J Chem Phys; 2004 Jul; 121(2):697-706. PubMed ID: 15260596
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations.
    Lin H; Zhao Y; Tishchenko O; Truhlar DG
    J Chem Theory Comput; 2006 Sep; 2(5):1237-54. PubMed ID: 26626833
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes.
    Ruiz-Pernía JJ; Silla E; Tuñón I; Martí S
    J Phys Chem B; 2006 Sep; 110(35):17663-70. PubMed ID: 16942112
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation.
    Polyak I; Benighaus T; Boulanger E; Thiel W
    J Chem Phys; 2013 Aug; 139(6):064105. PubMed ID: 23947841
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method.
    Cui G; Yang W
    J Chem Phys; 2011 May; 134(20):204115. PubMed ID: 21639432
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Exploiting QM/MM Capabilities in Geometry Optimization:  A Microiterative Approach Using Electrostatic Embedding.
    Kästner J; Thiel S; Senn HM; Sherwood P; Thiel W
    J Chem Theory Comput; 2007 May; 3(3):1064-72. PubMed ID: 26627425
    [TBL] [Abstract][Full Text] [Related]  

  • 11. QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase.
    Hu H; Lu Z; Yang W
    J Chem Theory Comput; 2007 Mar; 3(2):390-406. PubMed ID: 19079734
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.
    Rosta E; Klähn M; Warshel A
    J Phys Chem B; 2006 Feb; 110(6):2934-41. PubMed ID: 16471904
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution.
    Higashi M; Hayashi S; Kato S
    J Chem Phys; 2007 Apr; 126(14):144503. PubMed ID: 17444719
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A microiterative intrinsic reaction coordinate method for large QM/MM systems.
    Polyak I; Boulanger E; Sen K; Thiel W
    Phys Chem Chem Phys; 2013 Sep; 15(34):14188-95. PubMed ID: 23799539
    [TBL] [Abstract][Full Text] [Related]  

  • 15. QM/MM methods for biomolecular systems.
    Senn HM; Thiel W
    Angew Chem Int Ed Engl; 2009; 48(7):1198-229. PubMed ID: 19173328
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.
    Vreven T; Morokuma K; Farkas O; Schlegel HB; Frisch MJ
    J Comput Chem; 2003 Apr; 24(6):760-9. PubMed ID: 12666168
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Accelerated Computation of Free Energy Profile at
    Wang JN; Liu W; Li P; Mo Y; Hu W; Zheng J; Pan X; Shao Y; Mei Y
    J Chem Theory Comput; 2021 Mar; 17(3):1318-1325. PubMed ID: 33593057
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Evaluating boundary dependent errors in QM/MM simulations.
    Solt I; Kulhánek P; Simon I; Winfield S; Payne MC; Csányi G; Fuxreiter M
    J Phys Chem B; 2009 Apr; 113(17):5728-35. PubMed ID: 19341253
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity.
    Loco D; Lagardère L; Adjoua O; Piquemal JP
    Acc Chem Res; 2021 Jul; 54(13):2812-2822. PubMed ID: 33961401
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.