A fundamental view of enthalpy–entropy compensation

Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design

(2013) John D. Chodera et al.   Annual Review of Biophysics

A quantum chemical view of enthalpy–entropy compensation

(2013) Martin Korth   MedChemComm

Entropy–enthalpy compensation as a fundamental concept and analysis tool for systematical experimental data

(2012) E.B. Starikov et al.   CHEMICAL PHYSICS LETTERS

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory

(2012) Shu-Wei Chang et al.   Journal of Chemical Theory and Computation

The fundamental role of flexibility on the strength of molecular binding

(2012) Christopher Forrey et al.   Soft Matter

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration

(2011) Samuel Genheden et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Extent of enthalpy-entropy compensation in protein-ligand interactions

(2011) Tjelvar S. G. Olsson et al.   PROTEIN SCIENCE

Thermodynamics of Ligand Binding and Efficiency

(2011) Charles H. Reynolds et al.   ACS Medicinal Chemistry Letters

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Host−Guest Complexes with Protein−Ligand-like Affinities: Computational Analysis and Design

(2009) Sarvin Moghaddam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY