Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives
出版年份 2022 全文链接
标题
Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives
作者
关键词
-
出版物
CARBOHYDRATE POLYMERS
Volume 297, Issue -, Pages 120050
出版商
Elsevier BV
发表日期
2022-08-31
DOI
10.1016/j.carbpol.2022.120050
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- 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
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