The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study

The influence of nicotine on pioglitazone encapsulation into carbon nanotube: the investigation of molecular dynamic and density functional theory

(2016) Maryam Zaboli et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular Dynamics Studies for Optimization of Noncovalent Loading of Vinblastine on Single-Walled Carbon Nanotube

(2016) Zixian Li et al.   Journal of Physical Chemistry C

Theoretical calculations of intramolecular hydrogen bond of the 2-Amino-2, 4, 6-cycloheptatrien-1-one in the gas phase and solution: Substituent effects and their positions

(2016) Narges Khatoon Attaran Toosy et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Molecular dynamics simulation of doxorubicin adsorption on a bundle of functionalized CNT

(2015) Akram Izadyar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system

(2015) Nur Hana Faujan et al.   Arabian Journal of Chemistry

The DFT and MP2 based computational scrutiny on blue-shifted H–F stretching vibrational frequencies in hydrogen-fluoride complexes with nitriles: Insights into the decisive role of intermolecular hydrogen bonding (IMHB) in ground and electronic excited states

(2015) Zahra Khoshbin et al.   Arabian Journal of Chemistry

Probing carbon nanotube–amino acid interactions in aqueous solution with molecular dynamics simulations

(2014) Zhongjin He et al.   CARBON

A Review of Methods Available to Estimate Solvent-Accessible Surface Areas of Soluble Proteins in the Folded and Unfolded States

(2014) Syed Ali et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

Size-Selective, Noncovalent Dispersion of Carbon Nanotubes by PEGylated Lipids: A Coarse-Grained Molecular Dynamics Study

(2014) Jukka Määttä et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Recent advances in the development of functionalized carbon nanotubes: a versatile vector for drug delivery

(2014) Hang Sun et al.   JOURNAL OF MATERIALS SCIENCE

Carbon Nanotube-Encapsulated Drug Penetration Through the Cell Membrane: An Investigation Based on Steered Molecular Dynamics Simulation

(2013) Seyedeh Zahra Mousavi et al.   JOURNAL OF MEMBRANE BIOLOGY

Advances in use of functionalized carbon nanotubes for drug design and discovery

(2012) K K Jain   Expert Opinion on Drug Discovery

Delivery of drugs and biomolecules using carbon nanotubes

(2011) Sandeep Kumar Vashist et al.   CARBON

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

How do carbon nanotubes serve as carriers for gemcitabine transport in a drug delivery system?

(2010) Uthumporn Arsawang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Delivery of paclitaxel by physically loading onto poly(ethylene glycol) (PEG)-graftcarbon nanotubes for potent cancer therapeutics

(2010) Chee Leng Lay et al.   NANOTECHNOLOGY

Impact of Natural Products on Developing New Anti-Cancer Agents†

(2009) Gordon M. Cragg et al.   CHEMICAL REVIEWS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Drug Delivery with Carbon Nanotubes for In vivo Cancer Treatment

(2008) Z. Liu et al.   CANCER RESEARCH

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

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