Understanding the Effect of Functionalization on Loading Capacity and Release of Drug from Mesoporous Silica Nanoparticles: A Computationally Driven Study

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

(2019) Katarina Roos et al.   Journal of Chemical Theory and Computation

Enhancement of anticancer activity and drug delivery of chitosan-curcumin nanoparticle via molecular docking and simulation analysis

(2018) Priya Yadav et al.   CARBOHYDRATE POLYMERS

Solvent effects in the development of a drug delivery system for 5-fluorouracil using magnetic mesoporous silica nanoparticles

(2017) Shani Egodawatte et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Integration of in silico modeling, prediction by binding energy and experimental approach to study the amorphous chitin nanocarriers for cancer drug delivery

(2016) P. Geetha et al.   CARBOHYDRATE POLYMERS

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

Driving forces for drug loading in drug carriers

(2015) Yang Li et al.   JOURNAL OF MICROENCAPSULATION

Functionalization of Hollow Mesoporous Silica Nanoparticles for Improved 5-FU Loading

(2015) Xiaodong She et al.   Journal of Nanomaterials

Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces

(2015) Marta Corno et al.   LANGMUIR

Computer-Assisted Drug Formulation Design: Novel Approach in Drug Delivery

(2015) Abdelkader A. Metwally et al.   MOLECULAR PHARMACEUTICS

Use of Zeolite ZSM-5 for Loading and Release of 5-Fluorouracil

(2015) Ruba A. Al-Thawabeia et al.   Journal of Chemistry

Recent progress in nanomedicine: therapeutic, diagnostic and theranostic applications

(2013) Larissa Y Rizzo et al.   CURRENT OPINION IN BIOTECHNOLOGY

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Does Dispersion Dominate over H-Bonds in Drug–Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents

(2013) Massimo Delle Piane et al.   Journal of Chemical Theory and Computation

Computationally Efficient Methodology for Atomic-Level Characterization of Dendrimer–Drug Complexes: A Comparison of Amine- and Acetyl-Terminated PAMAM

(2013) Ariela Vergara-Jaque et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Study of Interaction Energies between the PAMAM Dendrimer and Nonsteroidal Anti-Inflammatory Drug Using a Distributed Computational Strategy and Experimental Analysis by ESI-MS/MS

(2012) Fabián Avila-Salas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Surface functionalization of SBA-15 particles for amoxicillin delivery

(2012) Filiz Sevimli et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Mesoporous silica nanoparticles as nanocarriers

(2011) Si-Han Wu et al.   CHEMICAL COMMUNICATIONS

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

(2010) Jeremy R. Greenwood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Tautomeric Equilibria of 5-Fluorouracil Anionic Species in Water

(2010) Nadezhda Markova et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular dynamics study of the encapsulation capability of a PCL–PEO based block copolymer for hydrophobic drugs with different spatial distributions of hydrogen bond donors and acceptors

(2009) Sarthak K. Patel et al.   BIOMATERIALS