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 *

114 related articles for article (PubMed ID: 26575543)

  • 1. Adaptive switching of interaction potentials in the time domain: an extended Lagrangian approach tailored to transmute force field to QM/MM simulations and back.
    Böckmann M; Doltsinis NL; Marx D
    J Chem Theory Comput; 2015 Jun; 11(6):2429-39. PubMed ID: 26575543
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid Crystals.
    Böckmann M; Peter C; Site LD; Doltsinis NL; Kremer K; Marx D
    J Chem Theory Comput; 2007 Sep; 3(5):1789-802. PubMed ID: 26627622
    [TBL] [Abstract][Full Text] [Related]  

  • 3. QM/MM simulation of liquid water with an adaptive quantum region.
    Bernstein N; Várnai C; Solt I; Winfield SA; Payne MC; Simon I; Fuxreiter M; Csányi G
    Phys Chem Chem Phys; 2012 Jan; 14(2):646-56. PubMed ID: 22089416
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.
    Lemkul JA; Roux B; van der Spoel D; MacKerell AD
    J Comput Chem; 2015 Jul; 36(19):1473-9. PubMed ID: 25962472
    [TBL] [Abstract][Full Text] [Related]  

  • 5. 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]  

  • 6. An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction.
    Albaugh A; Demerdash O; Head-Gordon T
    J Chem Phys; 2015 Nov; 143(17):174104. PubMed ID: 26547155
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Acceleration of Ab Initio QM/MM Calculations under Periodic Boundary Conditions by Multiscale and Multiple Time Step Approaches.
    Nam K
    J Chem Theory Comput; 2014 Oct; 10(10):4175-83. PubMed ID: 26588116
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Interfacing the Core-Shell or the Drude Polarizable Force Field With Car-Parrinello Molecular Dynamics for QM/MM Simulations.
    Sahoo SK; Nair NN
    Front Chem; 2018; 6():275. PubMed ID: 30042939
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Efficient Simulation Method for Polarizable Protein Force Fields:  Application to the Simulation of BPTI in Liquid Water.
    Harder E; Kim B; Friesner RA; Berne BJ
    J Chem Theory Comput; 2005 Jan; 1(1):169-80. PubMed ID: 26641127
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Adaptive partitioning molecular dynamics using an extended Hamiltonian approach.
    Bachmann J; Doltsinis NL
    J Chem Phys; 2021 Oct; 155(14):144104. PubMed ID: 34654314
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Acceleration of Semiempirical Quantum Mechanical Calculations by Extended Lagrangian Molecular Dynamics Approach.
    Nam K
    J Chem Theory Comput; 2013 Aug; 9(8):3393-403. PubMed ID: 26584095
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Gluing potential energy surfaces with rare event simulations.
    Lervik A; van Erp TS
    J Chem Theory Comput; 2015 Jun; 11(6):2440-50. PubMed ID: 26575544
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent Bonds.
    Pezeshki S; Lin H
    J Chem Theory Comput; 2011 Nov; 7(11):3625-34. PubMed ID: 26598259
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach.
    Shiga M; Masia M
    J Chem Phys; 2013 Oct; 139(14):144103. PubMed ID: 24116599
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.
    Sumner I; Iyengar SS
    J Chem Phys; 2008 Aug; 129(5):054109. PubMed ID: 18698890
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method.
    Akin-Ojo O; Song Y; Wang F
    J Chem Phys; 2008 Aug; 129(6):064108. PubMed ID: 18715052
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Generalized energy-based fragmentation approach and its applications to macromolecules and molecular aggregates.
    Li S; Li W; Ma J
    Acc Chem Res; 2014 Sep; 47(9):2712-20. PubMed ID: 24873495
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Non-Hamiltonian equations of motion with a conserved energy.
    Sergi A; Ferrario M
    Phys Rev E Stat Nonlin Soft Matter Phys; 2001 Nov; 64(5 Pt 2):056125. PubMed ID: 11736032
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Accuracy of buffered-force QM/MM simulations of silica.
    Peguiron A; Colombi Ciacchi L; De Vita A; Kermode JR; Moras G
    J Chem Phys; 2015 Feb; 142(6):064116. PubMed ID: 25681896
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 6.