1020 related articles for article (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; 129(6):064108. PubMed ID: 18715052
[TBL] [Abstract][Full Text] [Related]
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; 120(23):10896-913. PubMed ID: 15268120
[TBL] [Abstract][Full Text] [Related]
3. Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method.
Izvekov S; Voth GA
J Phys Chem B; 2005 Apr; 109(14):6573-86. PubMed ID: 16851738
[TBL] [Abstract][Full Text] [Related]
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; 125(15):154507. PubMed ID: 17059272
[TBL] [Abstract][Full Text] [Related]
5. The quest for the best nonpolarizable water model from the adaptive force matching method.
Akin-Ojo O; Wang F
J Comput Chem; 2011 Feb; 32(3):453-62. PubMed ID: 20730778
[TBL] [Abstract][Full Text] [Related]
6. Ab initio based polarizable force field parametrization.
Masia M
J Chem Phys; 2008 May; 128(18):184107. PubMed ID: 18532799
[TBL] [Abstract][Full Text] [Related]
7. Dynamical effects in ab initio NMR calculations: classical force fields fitted to quantum forces.
Robinson M; Haynes PD
J Chem Phys; 2010 Aug; 133(8):084109. PubMed ID: 20815562
[TBL] [Abstract][Full Text] [Related]
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; 121(1):89-100. PubMed ID: 15260525
[TBL] [Abstract][Full Text] [Related]
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; 110(11):5697-707. PubMed ID: 16539515
[TBL] [Abstract][Full Text] [Related]
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; 126(16):164501. PubMed ID: 17477608
[TBL] [Abstract][Full Text] [Related]
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; 128(3):034105. PubMed ID: 18205486
[TBL] [Abstract][Full Text] [Related]
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; 134(19):194109. PubMed ID: 21599046
[TBL] [Abstract][Full Text] [Related]
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; 122(17):174506. PubMed ID: 15910044
[TBL] [Abstract][Full Text] [Related]
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; 50(3):451-63. PubMed ID: 12557187
[TBL] [Abstract][Full Text] [Related]
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; 29(1):38-49. PubMed ID: 17705162
[TBL] [Abstract][Full Text] [Related]
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; 129(5):054109. PubMed ID: 18698890
[TBL] [Abstract][Full Text] [Related]
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; 25(16):2006-22. PubMed ID: 15473008
[TBL] [Abstract][Full Text] [Related]
18. Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.
Mackerell AD; Feig M; Brooks CL
J Comput Chem; 2004 Aug; 25(11):1400-15. PubMed ID: 15185334
[TBL] [Abstract][Full Text] [Related]
19. A nonadditive methanol force field: bulk liquid and liquid-vapor interfacial properties via molecular dynamics simulations using a fluctuating charge model.
Patel S; Brooks CL
J Chem Phys; 2005 Jan; 122(2):024508. PubMed ID: 15638599
[TBL] [Abstract][Full Text] [Related]
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; 29(12):1930-44. PubMed ID: 18366016
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
