Entropy of Two-Molecule Correlated Translational-Rotational Motions Using the kth Nearest Neighbor Method

PDB2ENTROPY and PDB2TRENT: Conformational and Translational–Rotational Entropy from Molecular Ensembles

(2018) Federico Fogolari et al.   Journal of Chemical Information and Modeling

Quantifying the Entropy of Binding for Water Molecules in Protein Cavities by Computing Correlations

(2015) David J. Huggins   BIOPHYSICAL JOURNAL

Spatial Decomposition of Translational Water–Water Correlation Entropy in Binding Pockets

(2015) Crystal N. Nguyen et al.   Journal of Chemical Theory and Computation

Accurate Estimation of the Entropy of Rotation–Translation Probability Distributions

(2015) Federico Fogolari et al.   Journal of Chemical Theory and Computation

Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations

(2015) Federico Fogolari et al.   PLoS One

Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm

(2014) David J. Huggins   Journal of Chemical Theory and Computation

Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa

(2014) Crystal N. Nguyen et al.   Journal of Chemical Theory and Computation

Correlation as a Determinant of Configurational Entropy in Supramolecular and Protein Systems

(2014) Andrew T. Fenley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparing distance metrics for rotation using thek-nearest neighbors algorithm for entropy estimation

(2013) David J. Huggins   JOURNAL OF COMPUTATIONAL CHEMISTRY

Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril

(2012) Crystal N. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculation of Molecular Configurational Entropies Using an Information Theoretic Approximation

(2012) Bracken M. King et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Entropy Balance in the Intercalation Process of an Anti-Cancer Drug Daunomycin

(2011) Arnab Mukherjee   Journal of Physical Chemistry Letters

MIST: Maximum Information Spanning Trees for dimension reduction of biological data sets

(2009) Bracken M. King et al.   BIOINFORMATICS

Theory of Free Energy and Entropy in Noncovalent Binding

(2009) Huan-Xiang Zhou et al.   CHEMICAL REVIEWS

Thermodynamic Properties of Liquid Water: An Application of a Nonparametric Approach to Computing the Entropy of a Neat Fluid

(2009) Lingle Wang et al.   Journal of Chemical Theory and Computation

Metrics for 3D Rotations: Comparison and Analysis

(2009) Du Q. Huynh   JOURNAL OF MATHEMATICAL IMAGING AND VISION

Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods

(2008) Vladimir Hnizdo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY