Molecular simulation investigations on interaction properties of the teriflunomide–chitosan complex in aqueous solution

Programming an Orthogonal Self-Assembling Protein Cascade Based on Reactive Peptide–Protein Pairs for In Vitro Enzymatic Trehalose Production

(2022) Xianhan Chen et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Monitoring Gases Content in Modern Agriculture: A Density Functional Theory Study of the Adsorption Behavior and Sensing Properties of CO2 on MoS2 Doped GeSe Monolayer

(2022) Xin Gao et al.   SENSORS

Safe Nanoparticles: Are We There Yet?

(2021) Wided Najahi-Missaoui et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Understanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation

(2021) Ghazaleh Hashemkhani Shahnazari et al.   Scientific Reports

Nanocarriers-Mediated Drug Delivery Systems for Anticancer Agents: An Overview and Perspectives

(2021) Zehra Edis et al.   International Journal of Nanomedicine

Chitosan-based blends for biomedical applications

(2021) Farzad Seidi et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Toward efficient enantioseparation of ibuprofen isomers using chiral BNNTs: Dispersion corrected DFT calculations and DFTB molecular dynamic simulations

(2021) Melahatsadat Rasoolidanesh et al.   DIAMOND AND RELATED MATERIALS

Dispersion‒corrected DFT investigations on the interaction of glycine amino acid with metal organic framework MOF‒5

(2021) Mina Mostafavi et al.   PHYSICA B-CONDENSED MATTER

Biodegradation performance and anti-fouling mechanism of an ICME/electro-biocarriers-MBR system in livestock wastewater (antibiotic-containing) treatment

(2021) Fu Chen et al.   JOURNAL OF HAZARDOUS MATERIALS

Quantum chemical studies of chitosan nanoparticles as effective drug delivery systems for 5-fluorouracil anticancer drug

(2020) Mahnaz Rahbar et al.   JOURNAL OF MOLECULAR LIQUIDS

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

(2020) B. Hourahine et al.   JOURNAL OF CHEMICAL PHYSICS

Preparation of PI porous fiber membrane for recovering oil-paper insulation structure

(2020) Xiaorui Zhang et al.   JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS

Tumor‐Targeting Glycol Chitosan Nanoparticles for Cancer Heterogeneity

(2020) Ju Hee Ryu et al.   ADVANCED MATERIALS

Polymeric Nanoparticles: Production, Characterization, Toxicology and Ecotoxicology

(2020) Aleksandra Zielińska et al.   MOLECULES

Chitosan-alginate nanoparticles as effective oral carriers to improve the stability, bioavailability, and cytotoxicity of curcumin diethyl disuccinate

(2020) Feuangthit Niyamissara Sorasitthiyanukarn et al.   CARBOHYDRATE POLYMERS

In vitro and in vivo characterization of pharmaceutical nanocarriers used for drug delivery

(2019) Akhlesh K. Jain et al.   Artificial Cells Nanomedicine and Biotechnology

Unravelling Dynamical and Light Effects on Functionalized Titanium Dioxide Nanoparticles for Bioconjugation

(2019) Costanza Ronchi et al.   Journal of Physical Chemistry C

Molecular simulation of efficient removal of H2S pollutant by cyclodextrine functionalized CNTs

(2019) Masoud Darvish Ganji et al.   Scientific Reports

C2N monolayer as NH3 and NO sensors: A DFT study

(2019) Yongliang Yong et al.   APPLIED SURFACE SCIENCE

Atorvastatin Loaded Nanosprayed Chitosan Nanoparticles for Peripheral Nerve Injury

(2019) Mohammad Karim Haidar et al.   Bioinspired Biomimetic and Nanobiomaterials

Why Bond Critical Points Are Not “Bond” Critical Points

(2018) Shant Shahbazian   CHEMISTRY-A EUROPEAN JOURNAL

Remediation of phenol-contaminated water by pristine and functionalized SWCNTs: Ab initio van der Waals DFT investigation

(2018) F. Moradi et al.   DIAMOND AND RELATED MATERIALS

Density functional theory calculations and molecular dynamics simulations of the adsorption of ellipticine anticancer drug on graphene oxide surface in aqueous medium as well as under controlled pH conditions

(2018) Zohre Hasanzade et al.   JOURNAL OF MOLECULAR LIQUIDS

Assessment of solvent effects on the inclusion behavior of pyrazinamide drug into cyclic peptide based nanotubes as novel drug delivery vehicles

(2018) Mahnaz Shahabi et al.   JOURNAL OF MOLECULAR LIQUIDS

First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids

(2018) M. Darvish Ganji et al.   Scientific Reports

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

(2017) H. Tavassoli Larijani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enantioseparation performance of CNTs as chiral selectors for the separation of ibuprofen isomers: a dispersion corrected DFT study

(2017) Elham Soleymani et al.   Journal of Materials Chemistry B

An Overview of Chitosan Nanoparticles and Its Application in Non-Parenteral Drug Delivery

(2017) Munawar Mohammed et al.   Pharmaceutics

A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective

(2016) M.D. Ganji et al.   APPLIED SURFACE SCIENCE

Gated mesoporous carbon nanoparticles as drug delivery system for stimuli-responsive controlled release

(2016) Xuan Huang et al.   CARBON

Degradable Controlled-Release Polymers and Polymeric Nanoparticles: Mechanisms of Controlling Drug Release

(2016) Nazila Kamaly et al.   CHEMICAL REVIEWS

Covalently and Ionically Crosslinked Chitosan Nanogels for Drug Delivery

(2016) Leyre Pérez-Álvarez et al.   CURRENT PHARMACEUTICAL DESIGN

Chitosan-based hydrogel nanoparticle amazing behaviors during transmission electron microscopy

(2016) Hajar Ashrafi et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Ultrasmall Chitosan–Genipin Nanocarriers Fabricated from Reverse Microemulsion Process for Tumor Photothermal Therapy in Mice

(2015) Xiaojie Song et al.   BIOMACROMOLECULES

Principles of nanoparticle design for overcoming biological barriers to drug delivery

(2015) Elvin Blanco et al.   NATURE BIOTECHNOLOGY

Supramolecular Polymers Constructed from Macrocycle-Based Host–Guest Molecular Recognition Motifs

(2014) Shengyi Dong et al.   ACCOUNTS OF CHEMICAL RESEARCH

Elaboration of chitosan nanoparticles: Favorable impact of a mild thermal treatment to obtain finely divided, spherical, and colloidally stable objects

(2014) Loïc Bugnicourt et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Managing diabetes with nanomedicine: challenges and opportunities

(2014) Omid Veiseh et al.   NATURE REVIEWS DRUG DISCOVERY

Energy-Saving Recovery of Acetone, Butanol, and Ethanol from a Prefractionator by the Salting-Out Method

(2013) Shaoqu Xie et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

(2013) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

Targeted polymeric therapeutic nanoparticles: design, development and clinical translation

(2012) Nazila Kamaly et al.   CHEMICAL SOCIETY REVIEWS

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Hydrogen Bonding Controls the Dynamics of Catechol Adsorbed on a TiO2(110) Surface

(2010) S.-C. Li et al.   SCIENCE

Encapsulation of ascorbyl palmitate in chitosan nanoparticles by oil-in-water emulsion and ionic gelation processes

(2009) Rangrong Yoksan et al.   COLLOIDS AND SURFACES B-BIOINTERFACES

Hydrogen-Bonding Layer-by-Layer-Assembled Biodegradable Polymeric Micelles as Drug Delivery Vehicles from Surfaces

(2008) Byeong-Su Kim et al.   ACS Nano