Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives

Cholecalciferol complexation with hydroxypropyl-β-cyclodextrin (HPBCD) and its molecular dynamics simulation

(2022) Fang Wang et al.   PHARMACEUTICAL DEVELOPMENT AND TECHNOLOGY

SAMPL7 blind predictions using nonequilibrium alchemical approaches

(2021) Piero Procacci et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

r2SCAN-3c: A “Swiss army knife” composite electronic-structure method

(2021) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling

(2021) Esra Boz et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields

(2021) João Morado et al.   Journal of Chemical Information and Modeling

Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy

(2021) Martina Bertazzo et al.   Journal of Chemical Theory and Computation

Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge

(2021) Hafiz Saqib Ali et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

BAR‐Based Multi‐Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region

(2021) Zhaoxi Sun et al.   Advanced Theory and Simulations

Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results

(2021) Sylwia Belica-Pacha et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A General Picture of Cucurbit[8]uril Host–Guest Binding

(2021) Zhaoxi Sun et al.   Journal of Chemical Information and Modeling

On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods

(2021) Riccardo Ferrero et al.   MOLECULES

Why 2,6-di-methyl-β-cyclodextrin can encapsulate OH-substituted naphthalenes better than β-cyclodextrin: Binding pose, non-covalent interaction and solvent effect

(2021) Ke Chen et al.   Computational and Theoretical Chemistry

Molecular Insight into the Interaction between Camptothecin and Acyclic Cucurbit[4]urils as Efficient Nanocontainers in Comparison with Cucurbit[7]uril: Molecular Docking and Molecular Dynamics Simulation

(2020) Nasim Ahmadian et al.   Journal of Chemical Information and Modeling

SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations

(2020) Zhaoxi Sun et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System

(2020) Mikołaj Mizera et al.   Biomolecules

Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds

(2020) K. Kellett et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation

(2020) James W. Furness et al.   Journal of Physical Chemistry Letters

COMPASS III: automated fitting workflows and extension to ionic liquids

(2020) Reinier L. C. Akkermans et al.   MOLECULAR SIMULATION

Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software

(2020) Yuriy Khalak et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Comparisons of different force fields in conformational analysis and searching of organic molecules: A review

(2020) Toby Lewis-Atwell et al.   TETRAHEDRON

Inclusion complexation of chloroquine with α and β-cyclodextrin: Theoretical insights from the new B97-3c composite method

(2020) Ibtissem Meriem Assaba et al.   JOURNAL OF MOLECULAR STRUCTURE

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin

(2019) Peng He et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Binding Thermodynamics of Host–Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

(2019) David R. Slochower et al.   Journal of Chemical Theory and Computation

A theoretical investigation on the encapsulation process of mepivacaine into β-cyclodextrin

(2019) Paulo Henrique S. Paulino et al.   CHEMICAL PHYSICS LETTERS

Cyclodextrins: structure, physicochemical properties and pharmaceutical applications

(2018) Phatsawee Jansook et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution

(2018) Julia Gebhardt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Selective Encapsulation of Hydroxypropyl-β-cyclodextrin on Components and Antibacterial Properties of Star Anise Essential Oil

(2018) Guangjie Zhang et al.   MOLECULES

Affinity Calculations of Cyclodextrin Host–Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods

(2018) Dimas Suárez et al.   Journal of Chemical Information and Modeling

Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach

(2018) Tânia F. Cova et al.   CARBOHYDRATE POLYMERS

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Association of aescin with β- and γ-cyclodextrins studied by DFT calculations and spectroscopic methods

(2017) Ana I Ramos et al.   Beilstein Journal of Nanotechnology

Evaluation of Generalized Born Models for Large Scale Affinity Prediction of Cyclodextrin Host–Guest Complexes

(2016) Haiyang Zhang et al.   Journal of Chemical Information and Modeling

COMPASS II: extended coverage for polymer and drug-like molecule databases

(2016) Huai Sun et al.   JOURNAL OF MOLECULAR MODELING

Study to explore the mechanism to form inclusion complexes of β-cyclodextrin with vitamin molecules

(2016) Subhadeep Saha et al.   Scientific Reports

Inclusion compound based on Bis(ethylenediamine)copper(II) complex and cucurbit[8]uril: Quantum chemical prediction for structure and formation thermodynamic parameters

(2015) T. N. Grishaeva et al.   RUSSIAN JOURNAL OF INORGANIC CHEMISTRY

Cyclodextrins in drug delivery systems

(2015) F.J. Otero-Espinar et al.   JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY

Quantitative prediction of enantioseparation using β-cyclodextrin derivatives as chiral selectors in capillary electrophoresis

(2014) Xin Guo et al.   ANALYST

Density functional investigations on 2-naphthalenecarbonitrile dimerization within cucurbit[8]uril cavitand

(2014) Swarada R. Peerannawar et al.   JOURNAL OF MOLECULAR MODELING

Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics

(2013) Kai Wang et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular dynamics studies of native and substituted cyclodextrins in different media: 1. Charge derivation and force field performances

(2011) Christine Cézard et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cyclodextrin based novel drug delivery systems

(2008) Amber Vyas et al.   JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY