Amino acid analogues bind to carbon nanotube via π-π interactions: Comparison of molecular mechanical and quantum mechanical calculations

Protein stability at a carbon nanotube interface

(2011) S. Vaitheeswaran et al.   JOURNAL OF CHEMICAL PHYSICS

Urea-Induced Drying of Hydrophobic Nanotubes: Comparison of Different Urea Models

(2011) Peng Xiu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Carbon Nanotube Wins the Competitive Binding over Proline-Rich Motif Ligand on SH3 Domain

(2011) Guanghong Zuo et al.   Journal of Physical Chemistry C

Face-to-Face Arene−Arene Binding Energies: Dominated by Dispersion but Predicted by Electrostatic and Dispersion/Polarizability Substituent Constants

(2011) Michelle Watt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes

(2011) Yu Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Binding of blood proteins to carbon nanotubes reduces cytotoxicity

(2011) C. Ge et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Fya/Fyb antigen polymorphism in human erythrocyte Duffy antigen affects susceptibility to Plasmodium vivax malaria

(2011) C. L. King et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational Design of Virus-Like Protein Assemblies on Carbon Nanotube Surfaces

(2011) G. Grigoryan et al.   SCIENCE

Molecular Dynamics Study of a Carbon Nanotube Binding Reversible Cyclic Peptide

(2010) Chi-cheng Chiu et al.   ACS Nano

Plugging into Proteins: Poisoning Protein Function by a Hydrophobic Nanoparticle

(2010) Guanghong Zuo et al.   ACS Nano

Structure-based design of carbon nanotubes as HIV-1 protease inhibitors: Atomistic and coarse-grained simulations

(2010) Yuan Cheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Diameter Selectivity of Protein Encapsulation in Carbon Nanotubes

(2010) Yu Kang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring the Changes in the Structure of α-Helical Peptides Adsorbed onto a Single Walled Carbon Nanotube Using Classical Molecular Dynamics Simulation

(2010) K. Balamurugan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Isolation of Individual Boron Nitride Nanotubes via Peptide Wrapping

(2010) Zhenghong Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Formulation and evaluation of novel micellar nanocarrier for nasal delivery of sumatriptan

(2010) Ratnesh Jain et al.   Nanomedicine

A multiscale simulation study of carbon nanotube interactions with designed amphiphilic peptide helices

(2010) E. Jayne Wallace et al.   Nanoscale

Carbon nanotubes degraded by neutrophil myeloperoxidase induce less pulmonary inflammation

(2010) Valerian E. Kagan et al.   Nature Nanotechnology

Targeted Killing of Cancer Cells in Vivo and in Vitro with EGF-Directed Carbon Nanotube-Based Drug Delivery

(2009) Ashwin A. Bhirde et al.   ACS Nano

An optimized replica exchange molecular dynamics method

(2009) Hiqmet Kamberaj et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Mechanical Quantification of Weakly Interacting Complexes of Peptides with Single-Walled Carbon Nanotubes

(2009) Wenjie Fan et al.   Journal of Chemical Theory and Computation

Computational Study of a Nanobiosensor: A Single-Walled Carbon Nanotube Functionalized with the Coxsackie-Adenovirus Receptor

(2009) Robert R. Johnson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomic-Scale Modeling of the Interaction between Short Polypeptides and Carbon Surfaces

(2009) Giulio Gianese et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling the Binding Affinity of Peptides for Graphitic Surfaces. Influences of Aromatic Content and Interfacial Shape

(2009) Susana M. Tomásio et al.   Journal of Physical Chemistry C

Manipulating Biomolecules with Aqueous Liquids Confined within Single-Walled Nanotubes

(2009) Peng Xiu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Free Energy Landscape of a DNA−Carbon Nanotube Hybrid Using Replica Exchange Molecular Dynamics

(2009) Robert R. Johnson et al.   NANO LETTERS

Induced stepwise conformational change of human serum albumin on carbon nanotube surfaces

(2008) Jia-Wei Shen et al.   BIOMATERIALS

Bio–nano interaction of proteins adsorbed on single-walled carbon nanotubes

(2008) Jun Zhong et al.   CARBON

SWNT–amino acid interactions: A theoretical study

(2008) Aned de Leon et al.   CHEMICAL PHYSICS LETTERS

Zigzag SWNT-amino acid interactions: Theoretical insights

(2008) Aned de Leon et al.   COMPUTATIONAL MATERIALS SCIENCE

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

(2008) M. Pitoňák et al.   Journal of Chemical Theory and Computation

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

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

Molecular Dynamics Study of a Nanotube-Binding Amphiphilic Helical Peptide at Different Water/Hydrophobic Interfaces

(2008) Chi-cheng Chiu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Prototype for Graphene Material Simulation:  Structures and Interaction Potentials of Coronene Dimers

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Are carbon nanotubes safe?

(2008) Yuliang Zhao et al.   Nature Nanotechnology

The interaction of carbohydrates and amino acids with aromatic systems studied by density functional and semi-empirical molecular orbital calculations with dispersion corrections

(2008) Raman Sharma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems

(2008) L. Zheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ranking the affinity of aromatic residues for carbon nanotubes by using designed surfactant peptides

(2007) Hui Xie et al.   JOURNAL OF PEPTIDE SCIENCE