On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy calculations

Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies

(2013) Anita de Ruiter et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Entropy of single-file water in (6,6) carbon nanotubes

(2012) Aparna Waghe et al.   JOURNAL OF CHEMICAL PHYSICS

Binding free energy, energy and entropy calculations using simple model systems

(2012) Balder Lai et al.   THEORETICAL CHEMISTRY ACCOUNTS

Separation and Diameter-Sorting of Empty (End-Capped) and Water-Filled (Open) Carbon Nanotubes by Density Gradient Ultracentrifugation

(2011) Sofie Cambré et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation

(2011) Nathan Schmid et al.   COMPUTER PHYSICS COMMUNICATIONS

Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study

(2011) J.-A. Garate et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and dynamics of water confined in silica nanopores

(2011) Anatoli A. Milischuk et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of Relative Free Energies for Ligand-Protein Binding, Solvation, and Conformational Transitions Using the GROMOS Software

(2011) Sereina Riniker et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Single-file water in nanopores

(2011) Jürgen Köfinger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Entropy and the driving force for the filling of carbon nanotubes with water

(2011) T. A. Pascal et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A one-dimensional dipole lattice model for water in narrow nanopores

(2009) Jürgen Köfinger et al.   JOURNAL OF CHEMICAL PHYSICS

Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes

(2009) José-Antonio Garate et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Simulation of Water in Carbon Nanotubes

(2008) Alessio Alexiadis et al.   CHEMICAL REVIEWS

Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields

(2008) J.-A. Garate et al.   MOLECULAR SIMULATION

Temperature-Induced Hydrophobic-Hydrophilic Transition Observed by Water Adsorption

(2008) H.-J. Wang et al.   SCIENCE

Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond

(2007) Jayendran C. Rasaiah et al.   Annual Review of Physical Chemistry