Related references
Note: Only part of the references are listed.Quantum-chemical modeling, spectroscopic (FT-IR, excited states, UV/Vis, polarization, and Dichroism) studies of two new benzo[d]oxazole derivatives
Siyamak Shahab et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study
Hossein Aghazadeh et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2020)
The effects of IKK-beta inhibition on early NF-kappa-B activation and transcription of downstream genes
Meghan J. Bloom et al.
CELLULAR SIGNALLING (2019)
Investigation of benzodiazepines (BZDs) in a DPPC lipid bilayer: Insights from molecular dynamics simulation and DFT calculations
Mokhtar Ganjali Koli et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2019)
Role of Cyclodextrins in Nanoparticle-Based Drug Delivery Systems
Haley Shelley et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2018)
Kinase inhibitors: the road ahead
Fleur M. Ferguson et al.
NATURE REVIEWS DRUG DISCOVERY (2018)
Cyclodextrin complexes: Perspective from drug delivery and formulation
Shery Jacob et al.
DRUG DEVELOPMENT RESEARCH (2018)
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane
Martin Stroet et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Small-molecule kinase inhibitors: an analysis of FDA-approved drugs
Peng Wu et al.
DRUG DISCOVERY TODAY (2016)
Molecular dynamics simulations of Oxprenolol and Propranolol in a DPPC lipid bilayer
Khaled Azizi et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2016)
Theoretical and Experimental Study of Inclusion Complexes of β-Cyclodextrins with Chalcone and 2′,4′-Dihydroxychalcone
Matias I. Sancho et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
The partition and transport behavior of cytotoxic ionic liquids (ILs) through the DPPC bilayer: Insights from molecular dynamics simulation
Mokhtar Ganjali Koli et al.
MOLECULAR MEMBRANE BIOLOGY (2016)
Inclusion complexes of 2-methoxyestradiol with dimethylated and permethylated β-cyclodextrins: models for cyclodextrin-steroid interaction
Mino R. Caira et al.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY (2015)
Co-solvation effect on the binding mode of the α-mangostin/β-cyclodextrin inclusion complex
Chompoonut Rungnim et al.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY (2015)
Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with a Lipid Bilayer
Wasinee Khuntawee et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Volume of Distribution in Drug Design
Dennis A. Smith et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Molecular structure, spectral analysis and hydrogen bonding analysis of ampicillin trihydrate: a combined DFT and AIM approach
Eram Khan et al.
NEW JOURNAL OF CHEMISTRY (2015)
Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes
Bodee Nutho et al.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY (2014)
Review: A History of Cyclodextrins
Gregorio Crini
CHEMICAL REVIEWS (2014)
Enhanced stability of a naringenin/2,6-dimethyl β-cyclodextrin inclusion complex: Molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA
Waratchada Sangpheak et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2014)
Surface Adsorption and Bulk Aggregation of Cyclodextrins by Computational Molecular Dynamics Simulations as a Function of Temperature: α-CD vs β-CD
Edgar Mixcoha et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Preparation and characterization of cyclodextrin inclusion complex of naringenin and critical comparison with phospholipid complexation for improving solubility and dissolution
Ajay Semalty et al.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY (2014)
Effect of 18 beta-glycyrrhetinic acid and hydroxypropyl gamma cyclodextrin complex on indomethacin-induced small intestinal injury in mice
Tsukasa Ishida et al.
EUROPEAN JOURNAL OF PHARMACOLOGY (2013)
Comparison of charge state distribution in commercially available sulfated cyclodextrins used as chiral resolving agents in capillary electrophoresis
Roy Estrada et al.
JOURNAL OF CHROMATOGRAPHY A (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
IRF7: activation, regulation, modification and function
S. Ning et al.
GENES AND IMMUNITY (2011)
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
Alpeshkumar K. Malde et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances
Christine Cezard et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Cyclodextrins for drug delivery
A. L. Laza-Knoerr et al.
JOURNAL OF DRUG TARGETING (2010)
Cyclodextrins in delivery systems: Applications
Gaurav Tiwari et al.
JOURNAL OF PHARMACY AND BIOALLIED SCIENCES (2010)
Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics
Andrij Baumketner
JOURNAL OF CHEMICAL PHYSICS (2009)
Solution structure of loperamide and β-cyclodextrin inclusion complexes using NMR spectroscopy
Santosh Kumar Upadhyay et al.
JOURNAL OF CHEMICAL SCIENCES (2009)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
On the use of orientational restraints and symmetry corrections in alchemical free energy calculations
David L. Mobley et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Binary mutual diffusion coefficients of aqueous solutions of β-cyclodextrin at temperatures from 298.15 to 312.15 K
Ana C. F. Ribeiro et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2006)
Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media
D van der Spoel et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Mechanisms of the TRIF-induced interferon-stimulated response element and NF-κB activation and apoptosis pathways
KJ Han et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2004)
Molecular properties related to the anomalous solubility of β-cyclodextrin
KJ Naidoo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Host-guest inclusion complexes between anticancer drugs and β-cyclodextrin:: Computational studies
M Fermeglia et al.
CARBOHYDRATE POLYMERS (2003)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)