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Journal Abstract Search

1028 related items for PubMed ID: 18715052

  • 1. 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 14; 129(6):064108. PubMed ID: 18715052
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  • 2. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching.
    Izvekov S, Parrinello M, Burnham CJ, Voth GA.
    J Chem Phys; 2004 Jun 15; 120(23):10896-913. PubMed ID: 15268120
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  • 4. Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS, Tuckerman ME.
    J Chem Phys; 2006 Oct 21; 125(15):154507. PubMed ID: 17059272
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  • 7. Dynamical effects in ab initio NMR calculations: classical force fields fitted to quantum forces.
    Robinson M, Haynes PD.
    J Chem Phys; 2010 Aug 28; 133(8):084109. PubMed ID: 20815562
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  • 8. 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 01; 121(1):89-100. PubMed ID: 15260525
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  • 9. 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 23; 110(11):5697-707. PubMed ID: 16539515
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  • 10. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.
    Lee HS, Tuckerman ME.
    J Chem Phys; 2007 Apr 28; 126(16):164501. PubMed ID: 17477608
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  • 11. 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 21; 128(3):034105. PubMed ID: 18205486
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  • 12. Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations.
    Izvekov S, Swanson JM.
    J Chem Phys; 2011 May 21; 134(19):194109. PubMed ID: 21599046
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  • 13. Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study.
    Xenides D, Randolf BR, Rode BM.
    J Chem Phys; 2005 May 01; 122(17):174506. PubMed ID: 15910044
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  • 14. Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution.
    Hu H, Elstner M, Hermans J.
    Proteins; 2003 Feb 15; 50(3):451-63. PubMed ID: 12557187
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  • 15. 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 15; 29(1):38-49. PubMed ID: 17705162
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  • 16. 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 07; 129(5):054109. PubMed ID: 18698890
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  • 17. Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
    Vadali RV, Shi Y, Kumar S, Kale LV, Tuckerman ME, Martyna GJ.
    J Comput Chem; 2004 Dec 07; 25(16):2006-22. PubMed ID: 15473008
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  • 20. Ab initio protein structure prediction with force field parameters derived from water-phase quantum chemical calculation.
    Katagiri D, Fuji H, Neya S, Hoshino T.
    J Comput Chem; 2008 Sep 07; 29(12):1930-44. PubMed ID: 18366016
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