Conformational changes during permeation of Na+ through a modified cyclic peptide nanotube promote energy landscape roughness

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

(2016) Justin A. Lemkul et al.   CHEMICAL REVIEWS

Transport Behavior of a Single Ca2+, K+, and Na+ in a Water-Filled Transmembrane Cyclic Peptide Nanotube

(2015) Xiliang Yan et al.   Journal of Chemical Information and Modeling

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

(2015) Hui Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tailoring the water structure and transport in nanotubes with tunable interiors

(2015) Luis Ruiz et al.   Nanoscale

Combining the Fluctuating Charge Method, Non-periodic Boundary Conditions and Meta-dynamics: Aqua Ions as Case Studies

(2014) Giordano Mancini et al.   Journal of Chemical Theory and Computation

scikit-image: image processing in Python

(2014) Stéfan van der Walt et al.   PeerJ

Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator

(2013) Pedro E. M. Lopes et al.   Journal of Chemical Theory and Computation

Molecular dynamics study of Na+ transportation in a cyclic peptide nanotube and its influences on water behaviors in the tube

(2013) Xuezeng Song et al.   JOURNAL OF MOLECULAR MODELING

Conduction in a Biological Sodium Selective Channel

(2013) Letícia Stock et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Conduction through a Peptide Nanotube

(2013) Jeffrey Comer et al.   Journal of Physical Chemistry C

Janus cyclic peptide–polymer nanotubes

(2013) Maarten Danial et al.   Nature Communications

Advanced drug delivery devices via self-assembly of amphiphilic block copolymers

(2012) Annette Rösler et al.   ADVANCED DRUG DELIVERY REVIEWS

Potential of Mean Force Calculations for Ion Selectivity in a Cyclic Peptide Nanotube

(2012) Kyu-Min Choi et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Design and properties of functional nanotubes from the self-assembly of cyclic peptide templates

(2012) Robert Chapman et al.   CHEMICAL SOCIETY REVIEWS

Dependences of Water Permeation through Cyclic Octa-peptide Nanotubes on Channel Length and Membrane Thickness

(2012) Jian Liu et al.   Journal of Chemical Information and Modeling

Water Desalination across Nanoporous Graphene

(2012) David Cohen-Tanugi et al.   NANO LETTERS

On Conduction in a Bacterial Sodium Channel

(2012) Simone Furini et al.   PLoS Computational Biology

Subnanometer Porous Thin Films by the Co-assembly of Nanotube Subunits and Block Copolymers

(2011) Ting Xu et al.   ACS Nano

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

Water and ion transport through functionalised carbon nanotubes: implications for desalination technology

(2011) Ben Corry   Energy & Environmental Science

Processable Cyclic Peptide Nanotubes with Tunable Interiors

(2011) Rami Hourani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Towards functional bionanomaterials based on self-assembling cyclic peptidenanotubes

(2009) Roberto J. Brea et al.   CHEMICAL SOCIETY REVIEWS

Orientation and dynamics of transmembrane peptides: the power of simple models

(2009) Andrea Holt et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Conformation Dependence of Backbone Geometry in Proteins

(2009) Donald S. Berkholz et al.   STRUCTURE

Selective Ion Passage through Functionalized Graphene Nanopores

(2008) Kyaw Sint et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS