Small molecule-mediated control of hydroxyapatite growth: Free energy calculations benchmarked to density functional theory

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

(2012) Ya-Hui Fang et al.   CATALYSIS TODAY

First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst

(2012) Guang-Feng Wei et al.   Journal of Physical Chemistry C

Theoretical Study of Bone Sialoprotein in Bone Biomineralization

(2011) Yang Yang et al.   CELLS TISSUES ORGANS

Specific Material Recognition by Small Peptides Mediated by the Interfacial Solvent Structure

(2011) Julian Schneider et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a density functional theory study

(2011) I. Streeter et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

(2010) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How Does Bone Sialoprotein Promote the Nucleation of Hydroxyapatite? A Molecular Dynamics Study Using Model Peptides of Different Conformations

(2010) Yang Yang et al.   LANGMUIR

How to control the size and morphology of apatite nanocrystals in bone

(2010) B. Xie et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Strongly bound citrate stabilizes the apatite nanocrystals in bone

(2010) Y.- Y. Hu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mineralization by Inhibitor Exclusion

(2009) Paul A. Price et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Density Functional Theory Study of the Binding of Glycine, Proline, and Hydroxyproline to the Hydroxyapatite (0001) and (011̅0) Surfaces

(2009) Neyvis Almora-Barrios et al.   LANGMUIR

Phosphorylated Proteins and Control over Apatite Nucleation, Crystal Growth, and Inhibition

(2008) Anne George et al.   CHEMICAL REVIEWS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

On the Mechanism of Surfactant Adsorption on Solid Surfaces: Free-Energy Investigations

(2008) Zhijun Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS