Conformational analysis of spiro-epoxides by principal component analysis of molecular dynamics trajectories

T. Hrenar, I. Primožič, D. Fijan and M. Majerić Elenkov

Phys. Chem. Chem. Phys., 2017, 19, 31706
DOI: 10.1039/C7CP05600A

N-Derivatives of Shannon entropy density as response functions

Abdolkarim Matrodi and Siamak Noorizadeh

Phys. Chem. Chem. Phys., 2020, 22, 21535
DOI: 10.1039/D0CP03808C

Molecular dynamics study of racemic mixtures: Solutions of ibuprofen and β-cyclodextrin in methanol

Jiří Škvára and Ivo Nezbeda

Journal of Molecular Liquids, 2018, 265, 791
DOI: 10.1016/j.molliq.2018.07.020

Computed Protein–Protein Enthalpy Signatures as a Tool for Identifying Conformation Sampling Problems

Süleyman Selim Çınaroğlu and Philip C. Biggin

J. Chem. Inf. Model., 2023, 63, 6095
DOI: 10.1021/acs.jcim.3c01041

Current trends in molecular modeling methods applied to the study of cyclodextrin complexes

Mario Alfredo Quevedo and Ariana Zoppi

J Incl Phenom Macrocycl Chem, 2018, 90, 1
DOI: 10.1007/s10847-017-0763-z

Experimental and computer simulation investigations of ethyl red with modified β-cyclodextrins: Inclusion mechanism and structure characterization

Ludan Zhao, Qiaomei Sun, Hongyu Pu, Peixiao Tang, Yuanyuan Liu, Muxue Li, Xiuyun Ren and Hui Li

Chemical Physics Letters, 2020, 754, 137725
DOI: 10.1016/j.cplett.2020.137725

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

Dimas Suárez and Natalia Díaz

J. Chem. Inf. Model., 2019, 59, 421
DOI: 10.1021/acs.jcim.8b00805

Recent studies of docking and molecular dynamics simulation for liquid‐phase enantioseparations

Paola Peluso, Alessandro Dessì, Roberto Dallocchio, Victor Mamane and Sergio Cossu

Electrophoresis, 2019, 40, 1881
DOI: 10.1002/elps.201800493

Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin Complexes

Anna Helena Mazurek, Łukasz Szeleszczuk and Tomasz Gubica

IJMS, 2021, 22, 9422
DOI: 10.3390/ijms22179422

Deformations of cyclodextrins and their influence to form inclusion compounds

Joanatan‐Michael Bautista‐Renedo, Raymundo Hernández‐Esparza, Erick Cuevas‐Yañez, Horacio Reyes‐Pérez, Rubicelia Vargas, Jorge Garza and Nelly González‐Rivas

Int J of Quantum Chemistry, 2022, 122
DOI: 10.1002/qua.26859

Mechanistic insights into the role of cyclodextrin in the regioselective radical CH trifluoromethylation of aromatic compounds

Kyohei Kawashima, Xu Lu, Yoichiro Kuninobu and Toshifumi Mori

J Comput Chem, 2024
DOI: 10.1002/jcc.27430

Probing topology of supramolecular complexes between cyclodextrins and alkali metals by ion mobility-mass spectrometry

Cédric Przybylski and Véronique Bonnet

Carbohydrate Polymers, 2022, 297, 120019
DOI: 10.1016/j.carbpol.2022.120019

Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations

Dimas Suárez and Natalia Díaz

Journal of Molecular Liquids, 2022, 349, 118457
DOI: 10.1016/j.molliq.2021.118457

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

Julia Gebhardt, Catharina Kleist, Sven Jakobtorweihen and Niels Hansen

J. Phys. Chem. B, 2018, 122, 1608
DOI: 10.1021/acs.jpcb.7b11808

NMR Relaxation Dispersion Reveals Macrocycle Breathing Dynamics in a Cyclodextrin-based Rotaxane

Shannon Stoffel, Qi-Wei Zhang, Dong-Hao Li, Bradley D. Smith and Jeffrey W. Peng

J. Am. Chem. Soc., 2020, 142, 7413
DOI: 10.1021/jacs.9b12524

Inclusion complexes of nabumetone with β-cyclodextrins: Spectroscopic, spectrometric and calorimetric studies in solution

David Klarić, Melita Kelrajter, Ana Čikoš, Ana Budimir and Nives Galić

Journal of Molecular Liquids, 2024, 397, 124152
DOI: 10.1016/j.molliq.2024.124152