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 *

193 related articles for article (PubMed ID: 26627622)

  • 1. 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]  

  • 2. 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]  

  • 3. Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields.
    Cacelli I; Gaetani LD; Prampolini G; Tani A
    J Phys Chem B; 2007 Mar; 111(9):2130-7. PubMed ID: 17288473
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations.
    Cacelli I; Cinacchi G; Prampolini G; Tani A
    J Am Chem Soc; 2004 Nov; 126(43):14278-86. PubMed ID: 15506796
    [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. 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]  

  • 7. Derivation of coarse grained models for multiscale simulation of liquid crystalline phase transitions.
    Mukherjee B; Delle Site L; Kremer K; Peter C
    J Phys Chem B; 2012 Jul; 116(29):8474-84. PubMed ID: 22475134
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization.
    Wen S; Beran GJ
    J Chem Theory Comput; 2011 Nov; 7(11):3733-42. PubMed ID: 26598268
    [TBL] [Abstract][Full Text] [Related]  

  • 9. An approach to developing a force field for molecular simulation of martensitic phase transitions between phases with subtle differences in energy and structure.
    Tuble SC; Anwar J; Gale JD
    J Am Chem Soc; 2004 Jan; 126(1):396-405. PubMed ID: 14709107
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure.
    Spiegel K; Magistrato A; Maurer P; Ruggerone P; Rothlisberger U; Carloni P; Reedijk J; Klein ML
    J Comput Chem; 2008 Jan; 29(1):38-49. PubMed ID: 17705162
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
    Atta-Fynn R; Bylaska EJ; Schenter GK; de Jong WA
    J Phys Chem A; 2011 May; 115(18):4665-77. PubMed ID: 21500828
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations.
    Grimme S
    J Chem Theory Comput; 2014 Oct; 10(10):4497-514. PubMed ID: 26588146
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environment.
    Böckmann M; Doltsinis NL; Marx D
    J Phys Chem A; 2010 Jan; 114(2):745-54. PubMed ID: 19928885
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.
    Renison CA; Fernandes KD; Naidoo KJ
    J Comput Chem; 2015 Jul; 36(18):1410-9. PubMed ID: 25975864
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond.
    Böckmann M; Marx D; Peter C; Site LD; Kremer K; Doltsinis NL
    Phys Chem Chem Phys; 2011 May; 13(17):7604-21. PubMed ID: 21267491
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations.
    Cacelli I; Prampolini G; Tani A
    J Phys Chem B; 2005 Mar; 109(8):3531-8. PubMed ID: 16851390
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: application to photoswitchable helical foldamers in solution.
    Böckmann M; Braun S; Doltsinis NL; Marx D
    J Chem Phys; 2013 Aug; 139(8):084108. PubMed ID: 24006975
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Development of complex classical force fields through force matching to ab initio data: application to a room-temperature ionic liquid.
    Youngs TG; Del Pópolo MG; Kohanoff J
    J Phys Chem B; 2006 Mar; 110(11):5697-707. PubMed ID: 16539515
    [TBL] [Abstract][Full Text] [Related]  

  • 20. CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.
    Patel S; Mackerell AD; Brooks CL
    J Comput Chem; 2004 Sep; 25(12):1504-14. PubMed ID: 15224394
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 10.