Citations (31)
Keep up to date with the latest research on this topic with citation updates for this article.
Read on this site (5)
Michael S. Sellers, Martin Lísal & John K. Brennan. (2015) Exponential-six potential scaling for the calculation of free energies in molecular simulations. Molecular Physics 113:1, pages 45-54.
Read now
Read now
Mihaly Mezei & Frank Guarnieri. (1998) Computer Simulation Studies of the Fully Solvated Wild-type and Mutated GnRH in Extended and βturn Conformations. Journal of Biomolecular Structure and Dynamics 16:3, pages 723-732.
Read now
Read now
RichardL. Rowley, TimothyD. Shupe & MatthewW. Schuck. (1994) A direct method for determination of chemical potential with molecular dynamics simulations. Molecular Physics 82:5, pages 841-855.
Read now
Read now
Mihaly Mezei. (1993) Calculation of Solvation Free-Energy Differences for Large Solute Change from Computer Simulations with Quadrature-Based Nearly Linear Thermodynamic Integration. Molecular Simulation 10:2-6, pages 225-239.
Read now
Read now
Mihaly Mezei. (1992) Theoretical Calculation of the Liquid—Vapor Coexistence Curve of Water, Chloroform and Methanol with the Cavity-Biased Monte Carlo Method in the Gibbs Ensemble. Molecular Simulation 9:4, pages 257-267.
Read now
Read now
Articles from other publishers (26)
Jinping Luo, Chenyang Zhou, Qihang Li & Lijun Liu. (2022) A unified approach for calculating free energies of liquid and defective crystals based on thermodynamic integration. The Journal of Chemical Physics 156:21.
Crossref
Crossref
Abdenacer Idrissi & Pál Jedlovszky. (2021) Effect of the alkyl chain and composition on the thermodynamics of mixing of small alcohols and water. Journal of Molecular Liquids 338, pages 116777.
Crossref
Crossref
Barbara Honti, Abdenacer Idrissi & Pál Jedlovszky. (2021)
Calculation of the Free Energy of Mixing as a Tool for Assessing and Improving Potential Models: The Case of the
N
,
N
-Dimethylformamide–Water System
. The Journal of Physical Chemistry B 125:18, pages 4819-4830.
Crossref
Crossref
Réka A. Horváth, George Horvai, Abdenacer Idrissi & Pál Jedlovszky. (2020)
Thermodynamics of mixing methanol with supercritical CO
2
as seen from computer simulations and thermodynamic integration
. Physical Chemistry Chemical Physics 22:20, pages 11652-11662.
Crossref
Crossref
Tao Sun, John P. Brodholt, Yunguo Li & Lidunka Vočadlo. (2018)
Melting properties from
ab initio
free energy calculations: Iron at the Earth's inner-core boundary
. Physical Review B 98:22.
Crossref
Crossref
Tao Sun, Jiawei Xian, Huai Zhang, Zhigang Zhang & Yigang Zhang. (2017) Two-phase thermodynamic model for computing entropies of liquids reanalyzed. The Journal of Chemical Physics 147:19, pages 194505.
Crossref
Crossref
Bálint Kiss, Balázs Fábián, Abdenacer Idrissi, Milán Szőri & Pál Jedlovszky. (2017) Miscibility and Thermodynamics of Mixing of Different Models of Formamide and Water in Computer Simulation. The Journal of Physical Chemistry B 121:29, pages 7147-7155.
Crossref
Crossref
Chien-Cheng Huang, Sanoop Ramachandran & Jean-Paul Ryckaert. (2014)
Calculation of the absolute free energy of a smectic-
phase
. Physical Review E 90:6.
Crossref
Crossref
Abdenacer Idrissi, Ivan Vyalov, Mikhail Kiselev & Pál Jedlovszky. (2011) Assessment of the potential models of acetone/CO2 and ethanol/CO2 mixtures by computer simulation and thermodynamic integration in liquid and supercritical states. Physical Chemistry Chemical Physics 13:36, pages 16272.
Crossref
Crossref
T. Sanghi & N. R. Aluru. (2010) A transferable coarse-grained potential to study the structure of confined, supercritical Lennard-Jones fluids. The Journal of Chemical Physics 132:4.
Crossref
Crossref
Mária Darvas, Pál Jedlovszky & Gábor Jancsó. (2009) Free Energy of Mixing of Pyridine and Its Methyl-Substituted Derivatives with Water, As Seen from Computer Simulations. The Journal of Physical Chemistry B 113:21, pages 7615-7620.
Crossref
Crossref
Pál Jedlovszky, Abdenacer Idrissi & Gábor Jancsó. (2009) Can existing models qualitatively describe the mixing behavior of acetone with water?. The Journal of Chemical Physics 130:12.
Crossref
Crossref
A. V. Raghunathan, J. H. Park & N. R. Aluru. (2007) Interatomic potential-based semiclassical theory for Lennard-Jones fluids. The Journal of Chemical Physics 127:17.
Crossref
Crossref
Ronald P. White & Hagai Meirovitch. (2006) Free volume hypothetical scanning molecular dynamics method for the absolute free energy of liquids. The Journal of Chemical Physics 124:20.
Crossref
Crossref
Matthew Clark, Frank Guarnieri, Igor Shkurko & Jeff Wiseman. (2005) Grand Canonical Monte Carlo Simulation of Ligand−Protein Binding. Journal of Chemical Information and Modeling 46:1, pages 231-242.
Crossref
Crossref
Ronald P. White & Hagai Meirovitch. (2004) Lower and upper bounds for the absolute free energy by the hypothetical scanning Monte Carlo method: Application to liquid argon and water. The Journal of Chemical Physics 121:22, pages 10889-10904.
Crossref
Crossref
Ronald P. White & Hagai Meirovitch. (2004) A simulation method for calculating the absolute entropy and free energy of fluids: Application to liquid argon and water. Proceedings of the National Academy of Sciences 101:25, pages 9235-9240.
Crossref
Crossref
Mihaly Mezei, Patrick J. Fleming, Rajgopal Srinivasan & George D. Rose. (2004) Polyproline II helix is the preferred conformation for unfolded polyalanine in water. Proteins: Structure, Function, and Bioinformatics 55:3, pages 502-507.
Crossref
Crossref
Agnieszka Szarecka, Ronald P. White & Hagai Meirovitch. (2003) Absolute entropy and free energy of fluids using the hypothetical scanning method. I. Calculation of transition probabilities from local grand canonical partition functions. The Journal of Chemical Physics 119:23, pages 12084-12095.
Crossref
Crossref
Gregory Grochola, Salvy P. Russo, Ian K. Snook & Irene Yarovsky. (2002) On simulation methods to compute surface and interfacial free energies of disordered solids. The Journal of Chemical Physics 116:19, pages 8547-8555.
Crossref
Crossref
Peter V. Maye & Mihaly Mezei. (1996) Calculation of the free energy of solvation of the Li+ and Na+ ions in water and chloroform. Journal of Molecular Structure: THEOCHEM 362:3, pages 317-324.
Crossref
Crossref
Haluk Resat & Mihaly Mezei. (1994) Studies on free energy calculations. II. A theoretical approach to molecular solvation. The Journal of Chemical Physics 101:7, pages 6126-6140.
Crossref
Crossref
M. Zacharias, T. P. Straatsma & J. A. McCammon. (1994) Separation-shifted scaling, a new scaling method for Lennard-Jones interactions in thermodynamic integration. The Journal of Chemical Physics 100:12, pages 9025-9031.
Crossref
Crossref
Haluk Resat & Mihaly Mezei. (1993) Studies on free energy calculations. I. Thermodynamic integration using a polynomial path. The Journal of Chemical Physics 99:8, pages 6052-6061.
Crossref
Crossref
Mihaly Mezei. (2004) Polynomial path for the calculation of liquid state free energies from computer simulations tested on liquid water. Journal of Computational Chemistry 13:5, pages 651-656.
Crossref
Crossref
M. R. Stapleton & A. Z. Panagiotopoulos. (1990) Application of excluded volume map sampling to phase equilibrium calculations in the Gibbs ensemble. The Journal of Chemical Physics 92:2, pages 1285-1293.
Crossref
Crossref