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

Rapid estimation of hydration thermodynamics of macromolecular regions

(2013) E. Prabhu Raman et al.   JOURNAL OF CHEMICAL PHYSICS

Entropy from State Probabilities: Hydration Entropy of Cations

(2013) Roland G. Huber et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory in Predicting Hydration Free Energies of Simple Solutes

(2013) David J. Huggins et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models

(2012) David J. Huggins   JOURNAL OF CHEMICAL PHYSICS

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

Benchmarking the thermodynamic analysis of water molecules around a model beta sheet

(2012) David J. Huggins   JOURNAL OF COMPUTATIONAL CHEMISTRY

Approximate Bayesian Computation for astronomical model analysis: a case study in galaxy demographics and morphological transformation at high redshift

(2012) E. Cameron et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules

(2012) David J. Huggins   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

k-Nearest Neighbor Based Consistent Entropy Estimation for Hyperspherical Distributions

(2011) Shengqiao Li et al.   Entropy

Nearest Neighbor Estimates of Entropy for Multivariate Circular Distributions

(2010) Neeraj Misra et al.   Entropy

Structural Properties of Hydration Shell Around Various Conformations of Simple Polypeptides

(2010) Dariusz Czapiewski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Generating Uniform Incremental Grids on SO(3) Using the Hopf Fibration

(2009) Anna Yershova et al.   INTERNATIONAL JOURNAL OF ROBOTICS RESEARCH

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

Local Order, Energy, and Mobility of Water Molecules in the Hydration Shell of Small Peptides

(2009) Manish Agarwal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Adaptive anisotropic kernels for nonparametric estimation of absolute configurational entropies in high-dimensional configuration spaces

(2009) Ulf Hensen et al.   PHYSICAL REVIEW E

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

Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide

(2008) Anna Kuffel et al.   JOURNAL OF PHYSICAL CHEMISTRY B