Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations

Molecular dynamics study of self-agglomeration of charged fullerenes in solvents

(2013) Soumik Banerjee   JOURNAL OF CHEMICAL PHYSICS

Some case studies on application of “rm2” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

(2013) Kunal Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Binding Preference of Carbon Nanotube Over Proline-Rich Motif Ligand on SH3-Domain: A Comparison with Different Force Fields

(2013) Biyun Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Graphene Oxide, But Not Fullerenes, Targets Immunoproteasomes and Suppresses Antigen Presentation by Dendritic Cells

(2012) Alexey V. Tkach et al.   Small

Multidrug resistance protein P-glycoprotein does not recognize nanoparticle C60: experiment and modeling

(2012) Xue Xu et al.   Soft Matter

Neuronal uptake and intracellular superoxide scavenging of a fullerene (C60)-poly(2-oxazoline)s nanoformulation

(2011) Jing Tong et al.   BIOMATERIALS

[60]Fullerene-based monolayers as neuroprotective biocompatible hybrid materials

(2011) Davide Giust et al.   CHEMICAL COMMUNICATIONS

A Quantitative Structure-Property Relationship (QSPR) Study of Aliphatic Alcohols by the Method of Dividing the Molecular Structure into Substructure

(2011) Fengping Liu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors

(2011) Tetyana Petrova et al.   JOURNAL OF NANOPARTICLE RESEARCH

Monomeric Fullerenes in Lipid Membranes: Effects of Molecular Shape and Polarity

(2011) Marco Bortolus et al.   LANGMUIR

Photodynamic therapy with fullerenesin vivo: reality or a dream?

(2011) Sulbha K Sharma et al.   Nanomedicine

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

(2011) Tomasz Puzyn et al.   Nature Nanotechnology

Quantitative Nanostructure−Activity Relationship Modeling

(2010) Denis Fourches et al.   ACS Nano

Plugging into Proteins: Poisoning Protein Function by a Hydrophobic Nanoparticle

(2010) Guanghong Zuo et al.   ACS Nano

Interaction of nucleic acid bases and Watson–Crick base pairs with fullerene: Computational study

(2010) Manoj K. Shukla et al.   CHEMICAL PHYSICS LETTERS

Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP

(2010) M.A. Turabekova et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

(2010) Andrey A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors

(2010) Andrew G. Mercader et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Protective effect of C60-methionine derivate on lead-exposed human SH-SY5Y neuroblastoma cells

(2010) Tian Chen et al.   JOURNAL OF APPLIED TOXICOLOGY

QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

(2010) Alla P. Toropova et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

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

Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants

(2010) Indrani Mitra et al.   MOLECULAR SIMULATION

Fullerene (C60) forms stable complex with nucleic acid base guanine

(2009) M.K. Shukla et al.   CHEMICAL PHYSICS LETTERS

A virtual screening study of the acetylcholine binding protein using a relaxed–complex approach

(2009) Arneh Babakhani et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli

(2009) Sean M. Cook et al.   JOURNAL OF HAZARDOUS MATERIALS

Prediction of the net heat of combustion of organic compounds based on atom-type electrotopological state indices

(2009) H.Y. Cao et al.   JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES

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

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

Molecular Dynamics Simulation of Fullerene C60 in Ethanol Solution

(2009) Zhen Cao et al.   Journal of Physical Chemistry C

Toward the Development of “Nano-QSARs”: Advances and Challenges

(2009) Tomasz Puzyn et al.   Small

Prediction of the aqueous solvation free energy of organic compounds by using autocorrelation of molecular electrostatic potential surface properties combined with response surface analysis

(2008) Lisa Michielan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations

(2008) Serdar Durdagi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors

(2008) Serdar Durdagi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents

(2008) Andrey A. Toropov et al.   CHEMICAL PHYSICS LETTERS

Water-Soluble Fullerene (C60) Derivatives as Nonviral Gene-Delivery Vectors

(2008) Balaji Sitharaman et al.   MOLECULAR PHARMACEUTICS

On Some Aspects of Variable Selection for Partial Least Squares Regression Models

(2007) Partha Pratim Roy et al.   Quantitative structure-activity relationships & combinatorial science