226 related articles for article (PubMed ID: 18397047)
1. Adaptively biased molecular dynamics for free energy calculations.
Babin V; Roland C; Sagui C
J Chem Phys; 2008 Apr; 128(13):134101. PubMed ID: 18397047
[TBL] [Abstract][Full Text] [Related]
2. Recipes for free energy calculations in biomolecular systems.
Moradi M; Babin V; Sagui C; Roland C
Methods Mol Biol; 2013; 924():313-37. PubMed ID: 23034754
[TBL] [Abstract][Full Text] [Related]
3. Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: a general algorithm and its extension for free energy calculation on rugged energy surface.
Li H; Yang W
J Chem Phys; 2007 Mar; 126(11):114104. PubMed ID: 17381193
[TBL] [Abstract][Full Text] [Related]
4. A bias-exchange approach to protein folding.
Piana S; Laio A
J Phys Chem B; 2007 May; 111(17):4553-9. PubMed ID: 17419610
[TBL] [Abstract][Full Text] [Related]
5. A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers.
Moradi M; Babin V; Roland C; Sagui C
J Chem Phys; 2010 Sep; 133(12):125104. PubMed ID: 20886968
[TBL] [Abstract][Full Text] [Related]
6. Free energy calculations: an efficient adaptive biasing potential method.
Dickson BM; Legoll F; Lelièvre T; Stoltz G; Fleurat-Lessard P
J Phys Chem B; 2010 May; 114(17):5823-30. PubMed ID: 20380408
[TBL] [Abstract][Full Text] [Related]
7. Essential energy space random walk via energy space metadynamics method to accelerate molecular dynamics simulations.
Li H; Min D; Liu Y; Yang W
J Chem Phys; 2007 Sep; 127(9):094101. PubMed ID: 17824726
[TBL] [Abstract][Full Text] [Related]
8. Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
Ensing B; De Vivo M; Liu Z; Moore P; Klein ML
Acc Chem Res; 2006 Feb; 39(2):73-81. PubMed ID: 16489726
[TBL] [Abstract][Full Text] [Related]
9. Essential energy space random walks to accelerate molecular dynamics simulations: convergence improvements via an adaptive-length self-healing strategy.
Zheng L; Yang W
J Chem Phys; 2008 Jul; 129(1):014105. PubMed ID: 18624468
[TBL] [Abstract][Full Text] [Related]
10. Computation of free energy profiles with parallel adaptive dynamics.
Lelièvre T; Rousset M; Stoltz G
J Chem Phys; 2007 Apr; 126(13):134111. PubMed ID: 17430020
[TBL] [Abstract][Full Text] [Related]
11. Conformational free energies of methyl-alpha-L-iduronic and methyl-beta-D-glucuronic acids in water.
Babin V; Sagui C
J Chem Phys; 2010 Mar; 132(10):104108. PubMed ID: 20232948
[TBL] [Abstract][Full Text] [Related]
12. Calculation of absolute protein-ligand binding free energy using distributed replica sampling.
Rodinger T; Howell PL; Pomès R
J Chem Phys; 2008 Oct; 129(15):155102. PubMed ID: 19045232
[TBL] [Abstract][Full Text] [Related]
13. Adaptive biasing force method for scalar and vector free energy calculations.
Darve E; Rodríguez-Gómez D; Pohorille A
J Chem Phys; 2008 Apr; 128(14):144120. PubMed ID: 18412436
[TBL] [Abstract][Full Text] [Related]
14. Rare events via multiple reaction channels sampled by path replica exchange.
Bolhuis PG
J Chem Phys; 2008 Sep; 129(11):114108. PubMed ID: 19044951
[TBL] [Abstract][Full Text] [Related]
15. Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics.
Raiteri P; Laio A; Gervasio FL; Micheletti C; Parrinello M
J Phys Chem B; 2006 Mar; 110(8):3533-9. PubMed ID: 16494409
[TBL] [Abstract][Full Text] [Related]
16. Biased sampling of nonequilibrium trajectories: can fast switching simulations outperform conventional free energy calculation methods?
Oberhofer H; Dellago C; Geissler PL
J Phys Chem B; 2005 Apr; 109(14):6902-15. PubMed ID: 16851777
[TBL] [Abstract][Full Text] [Related]
17. Accelerating flat-histogram methods for potential of mean force calculations.
Janosi L; Doxastakis M
J Chem Phys; 2009 Aug; 131(5):054105. PubMed ID: 19673549
[TBL] [Abstract][Full Text] [Related]
18. Analysis of the statistical error in umbrella sampling simulations by umbrella integration.
Kästner J; Thiel W
J Chem Phys; 2006 Jun; 124(23):234106. PubMed ID: 16821906
[TBL] [Abstract][Full Text] [Related]
19. Combining the biased and unbiased sampling strategy into one convenient free energy calculation method.
Zhang H; Gong Q; Zhang H; Chen C
J Comput Chem; 2019 Jul; 40(20):1806-1815. PubMed ID: 30942500
[TBL] [Abstract][Full Text] [Related]
20. Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations.
Abrams JB; Tuckerman ME
J Phys Chem B; 2008 Dec; 112(49):15742-57. PubMed ID: 19367870
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
