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Items: 1 to 20 of 101

1.
2.

Determination of solvation free energies by adaptive expanded ensemble molecular dynamics.

Aberg KM, Lyubartsev AP, Jacobsson SP, Laaksonen A.

J Chem Phys. 2004 Feb 22;120(8):3770-6.

PMID:
15268541
3.

Accelerating flat-histogram methods for potential of mean force calculations.

Janosi L, Doxastakis M.

J Chem Phys. 2009 Aug 7;131(5):054105. doi: 10.1063/1.3183165.

PMID:
19673549
4.

The free energy of the metastable supersaturated vapor via restricted ensemble simulations.

Nie C, Geng J, Marlow WH.

J Chem Phys. 2007 Oct 21;127(15):154505.

PMID:
17949171
5.

A hybrid recursion method to robustly ensure convergence efficiencies in the simulated scaling based free energy simulations.

Zheng L, Carbone IO, Lugovskoy A, Berg BA, Yang W.

J Chem Phys. 2008 Jul 21;129(3):034105. doi: 10.1063/1.2953321.

PMID:
18647014
6.

Investigation of the salting out of methane from aqueous electrolyte solutions using computer simulations.

Docherty H, Galindo A, Sanz E, Vega C.

J Phys Chem B. 2007 Aug 2;111(30):8993-9000. Epub 2007 Jun 27.

PMID:
17595128
7.

On the simulated scaling based free energy simulations: Adaptive optimization of the scaling parameter intervals.

Zheng L, Yang W.

J Chem Phys. 2008 Sep 28;129(12):124107. doi: 10.1063/1.2982161.

PMID:
19045006
8.
9.

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 6;114(17):5823-30. doi: 10.1021/jp100926h.

PMID:
20380408
10.
11.

Simulating equilibrium surface forces in polymer solutions using a canonical grid method.

Turesson M, Woodward CE, Akesson T, Forsman J.

J Phys Chem B. 2008 Aug 14;112(32):9802-9. doi: 10.1021/jp8020529. Epub 2008 Jul 18.

PMID:
18636759
12.
13.

Calculation of surface tension via area sampling.

Errington JR, Kofke DA.

J Chem Phys. 2007 Nov 7;127(17):174709.

PMID:
17994844
14.

Absolute free-energy calculations of liquids using a harmonic reference state.

Tyka MD, Sessions RB, Clarke AR.

J Phys Chem B. 2007 Aug 16;111(32):9571-80. Epub 2007 Jul 26.

PMID:
17655215
15.
16.

Quantum Monte Carlo calculations of the dissociation energy of the water dimer.

Benedek NA, Snook IK, Towler MD, Needs RJ.

J Chem Phys. 2006 Sep 14;125(10):104302.

PMID:
16999521
17.

Optimizing the switching function for nonequilibrium free-energy calculations: an on-the-fly approach.

Lindberg GE, Berkelbach TC, Wang F.

J Chem Phys. 2009 May 7;130(17):174705. doi: 10.1063/1.3126602.

PMID:
19425796
18.

On the convergence improvement in the metadynamics simulations: a Wang-Landau recursion approach.

Min D, Liu Y, Carbone I, Yang W.

J Chem Phys. 2007 May 21;126(19):194104.

PMID:
17523795
19.

An inversion technique for the calculation of embedding potentials.

Roncero O, de Lara-Castells MP, Villarreal P, Flores F, Ortega J, Paniagua M, Aguado A.

J Chem Phys. 2008 Nov 14;129(18):184104. doi: 10.1063/1.3007987.

PMID:
19045383
20.

Solubility of KF and NaCl in water by molecular simulation.

Sanz E, Vega C.

J Chem Phys. 2007 Jan 7;126(1):014507.

PMID:
17212500

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