Size Matters: Free-Energy Calculations of Amino Acid Adsorption over Pristine Graphene

Advancing Rational Control of Peptide–Surface Complexes

(2021) Siva Dasetty et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Synthesis and Toxicity of Graphene Oxide Nanoparticles: A Literature Review of In Vitro and In Vivo Studies

(2021) Asmaa Rhazouani et al.   Biomed Research International

Zipper-Like Unfolding of dsDNA Caused by Graphene Wrinkles

(2020) Baoyu Li et al.   Journal of Physical Chemistry C

Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation

(2020) Maedeh Kamel et al.   AMINO ACIDS

Computational modeling on mitochondrial channel nanotoxicity

(2020) Michael González-Durruthy et al.   Nano Today

Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining

(2019) Jose Antonio Garate et al.   JOURNAL OF PHYSICAL CHEMISTRY B

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

(2019) Ercheng Wang et al.   CHEMICAL REVIEWS

Interaction of Graphene Nanoparticles and Lipid Membranes Displaying Different Liquid Orderings: A Molecular Dynamics Study

(2019) Elle Puigpelat et al.   LANGMUIR

Thermal Selection of Aqueous Molecular Conformations for Tailored Energetics of Peptide Assemblies at Solid Interfaces

(2019) Tyler D. Jorgenson et al.   LANGMUIR

The Molecular Origin of Enthalpy/Entropy Compensation in Biomolecular Recognition

(2018) Jerome M. Fox et al.   Annual Review of Biophysics

Molecular dynamics simulation strategies for designing carbon-nanotube-based targeted drug delivery

(2018) Mohammed N. Al-Qattan et al.   DRUG DISCOVERY TODAY

Extraordinary water adsorption characteristics of graphene oxide

(2018) B. Lian et al.   Chemical Science

Theoretical insight into the adsorption of aromatic compounds on graphene oxide

(2018) Huan Tang et al.   Environmental Science-Nano

Contact angle measurement of free-standing square-millimeter single-layer graphene

(2018) Anna V. Prydatko et al.   Nature Communications

Determinants of Alanine Dipeptide Conformational Equilibria on Graphene and Hydroxylated Derivatives

(2017) Horacio Poblete et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insights on the Role of Many-Body Polarization Effects in the Wetting of Graphitic Surfaces by Water

(2017) Rahul Prasanna Misra et al.   Journal of Physical Chemistry C

Molecular Interactions between Graphene and Biological Molecules

(2017) Xingquan Zou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Characterization of the Intrinsic Water Wettability of Graphite Using Contact Angle Measurements: Effect of Defects on Static and Dynamic Contact Angles

(2017) Andrew Kozbial et al.   LANGMUIR

Biomolecular Interactions and Biological Responses of Emerging Two-Dimensional Materials and Aromatic Amino Acid Complexes

(2016) Sai Sunil Kumar Mallineni et al.   ACS Applied Materials & Interfaces

Toxicology of graphene-based nanomaterials

(2016) Gaurav Lalwani et al.   ADVANCED DRUG DELIVERY REVIEWS

On the Mechanism of Hydrophilicity of Graphene

(2016) Guo Hong et al.   NANO LETTERS

Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction

(2016) Preeti Singla et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus

(2016) Alberto Striolo et al.   Annual Review of Chemical and Biomolecular Engineering

Molecular Dynamics Simulations Reveal that Water Diffusion between Graphene Oxide Layers is Slow

(2016) Ram Devanathan et al.   Scientific Reports

Predicting Adsorption Affinities of Small Molecules on Carbon Nanotubes Using Molecular Dynamics Simulation

(2015) Jeffrey Comer et al.   ACS Nano

Reduced Cytotoxicity of Graphene Nanosheets Mediated by Blood-Protein Coating

(2015) Yu Chong et al.   ACS Nano

Blood–brain barrier transport studies, aggregation, and molecular dynamics simulation of multiwalled carbon nanotube functionalized with fluorescein isothiocyanate

(2015) Sergey Shityakov et al.   International Journal of Nanomedicine

Computation of the binding free energy of peptides to graphene in explicit water

(2015) Corrinne M. Welch et al.   JOURNAL OF CHEMICAL PHYSICS

Consequences of Hydrocarbon Contamination for Wettability and Protein Adsorption on Graphite Surfaces

(2015) Christian Mücksch et al.   Journal of Physical Chemistry C

Exploration of graphene oxide as an intelligent platform for cancer vaccines

(2015) Hua Yue et al.   Nanoscale

Protein corona mitigates the cytotoxicity of graphene oxide by reducing its physical interaction with cell membrane

(2015) Guangxin Duan et al.   Nanoscale

What makes a good graphene-binding peptide? Adsorption of amino acids and peptides at aqueous graphene interfaces

(2015) Zak E. Hughes et al.   Journal of Materials Chemistry B

Wettability of graphene

(2015) David Parobek et al.   2D Materials

Dewetting transition assisted clearance of (NFGAILS) amyloid fibrils from cell membranes by graphene

(2014) Jiajia Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Spectroscopic Investigation of the Wettability of Multilayer Graphene Using Highly Ordered Pyrolytic Graphite as a Model Material

(2014) Ali Ashraf et al.   LANGMUIR

A decade of graphene research: production, applications and outlook

(2014) Edward P. Randviir et al.   Materials Today

Molecular dynamics simulation of the graphene–water interface: comparing water models

(2014) Tuan A. Ho et al.   MOLECULAR SIMULATION

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

(2014) Jose Antonio Garate et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cytotoxicity of graphene: recent advances and future perspective

(2014) Ruhong Zhou et al.   Wiley Interdisciplinary Reviews-Nanomedicine and Nanobiotechnology

A fundamental view of enthalpy–entropy compensation

(2014) Ulf Ryde   MedChemComm

Large scale molecular simulations of nanotoxicity

(2014) Camilo A. Jimenez-Cruz et al.   Wiley Interdisciplinary Reviews-Systems Biology and Medicine

Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design

(2013) John D. Chodera et al.   Annual Review of Biophysics

Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods

(2013) Balder Lai et al.   Journal of Chemical Information and Modeling

Polarizability effects in molecular dynamics simulations of the graphene-water interface

(2013) Tuan A. Ho et al.   JOURNAL OF CHEMICAL PHYSICS

Favorable adsorption of capped amino acids on graphene substrate driven by desolvation effect

(2013) N. Dragneva et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of Peptide-Graphene Interactions in Explicit Water

(2013) Aerial N. Camden et al.   JOURNAL OF PHYSICAL CHEMISTRY B

What Is the Contact Angle of Water on Graphene?

(2013) Fereshte Taherian et al.   LANGMUIR

Effect of airborne contaminants on the wettability of supported graphene and graphite

(2013) Zhiting Li et al.   NATURE MATERIALS

Interactions of graphene and graphene oxide with proteins and peptides

(2013) Yan Zhang et al.   Nanotechnology Reviews

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

(2012) Zaixing Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?

(2012) James C. Gumbart et al.   Journal of Chemical Theory and Computation

New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force Field

(2012) Maria M. Reif et al.   Journal of Chemical Theory and Computation

Antibacterial Efficiency of Graphene Nanosheets against Pathogenic Bacteria via Lipid Peroxidation

(2012) Karthikeyan Krishnamoorthy et al.   Journal of Physical Chemistry C

Wetting transparency of graphene

(2012) Javad Rafiee et al.   NATURE MATERIALS

Breakdown in the Wetting Transparency of Graphene

(2012) Chih-Jen Shih et al.   PHYSICAL REVIEW LETTERS

Interactions Between Proteins and Carbon-Based Nanoparticles: Exploring the Origin of Nanotoxicity at the Molecular Level

(2012) Guanghong Zuo et al.   Small

Stability of peptide (P1 and P2) binding to a graphene sheet via an all-atom to all-residue coarse-grained approach

(2012) R. B. Pandey et al.   Soft Matter

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

(2011) Nathan Schmid et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Atomic Structure of Reduced Graphene Oxide

(2010) Cristina Gómez-Navarro et al.   NANO LETTERS

Enthalpy−Entropy Compensation Reveals Solvent Reorganization as a Driving Force for Supramolecular Encapsulation in Water

(2008) Dennis H. Leung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling of Graphite Oxide

(2008) D. W. Boukhvalov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nano-graphene oxide for cellular imaging and drug delivery

(2008) Xiaoming Sun et al.   Nano Research