Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Partial solvation parameters and the equation-of-state approach

(2015) Costas Panayiotou et al.   FLUID PHASE EQUILIBRIA

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

(2015) N. Hadadi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

(2014) Gerhard König et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge

(2014) Lars Sandberg   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set

(2014) Jens Reinisch et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Blind prediction of solvation free energies from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory

(2013) Yu Liu et al.   Journal of Physical Chemistry Letters

Polymer–polymer miscibility and partial solvation parameters

(2013) Costas Panayiotou   POLYMER

Partial Solvation Parameters and Mixture Thermodynamics

(2012) Costas Panayiotou   JOURNAL OF PHYSICAL CHEMISTRY B

Redefining solubility parameters: the partial solvation parameters

(2012) Costas Panayiotou   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

eQuilibrator--the biochemical thermodynamics calculator

(2011) A. Flamholz et al.   NUCLEIC ACIDS RESEARCH

Solvation Thermodynamics and Non-Randomness. Part I: Self-Solvation†

(2010) Costas Panayiotou   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Prediction of 1-octanol–water partition coefficient and infinite dilution activity coefficient in water from the PR+COSMOSAC model

(2009) Chieh-Ming Hsieh et al.   FLUID PHASE EQUILIBRIA

Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds†

(2009) Andreas Klamt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Group Contribution Method for Thermodynamic Analysis of Complex Metabolic Networks

(2008) Matthew D. Jankowski et al.   BIOPHYSICAL JOURNAL

Modeling Approaches to Hydration Properties of Aqueous Nonelectrolytes at Elevated Temperatures and Pressures

(2008) Josef Sedlbauer   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS