Molecular Dynamics of Methyl Viologen-Cucurbit(n)uril Complexes in Aqueous Solution

Keywords

Cucurbituril, Molecular dynamics, van der Waals force, Intermolecular force, Aqueous solution

References

• Complexation of N-methyl-4-(p-methyl benzoyl)-pyridinium methyl cation and its neutral analogue by cucurbit[7]uril and β-cyclodextrin: a computational studyAbdel‐Monem M. Rawashdeh, Musa I. El‐Barghouthi, Khaleel I. Assaf — 2009
• Cucurbituril Homologues and Derivatives: New Opportunities in Supramolecular ChemistryJae Wook Lee, S. Samal, Narayanan Selvapalam — 2003
• CucurbiturilW. A. Freeman, William L. Mock, N. Y. Shih — 1981

Cited by

• Molecular dynamics simulation of a cucurbituril based molecular switch triggered by pH changesLama D. Malhis, Khaled Bodoor, Khaleel I. Assaf — 2015
• Binding of viologen derivatives to cucurbit[8]urilSwarada R. Peerannawar, Vivekanand V. Gobre, Shridhar P. Gejji — 2012
• Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids.Shan Jiang, Kim E. Jelfs, Daniel Holden — 2013
• Binding of a neutral guest to cucurbiturils: photophysics, thermodynamics and molecular modellingMaría José González‐Álvarez, Thais Carmona, Didem Evren — 2014
• Molecular dynamics simulation study of the structural features and inclusion capacities of cucurbit[6]uril derivatives in aqueous solutionsMusa I. El‐Barghouthi, Hamzeh M. Abdel‐Halim, Feryal J. Haj-Ibrahim — 2015
• Deep Inside Cucurbiturils: Physical Properties and Volumes of their Inner Cavity Determine the Hydrophobic Driving Force for Host–Guest ComplexationWerner M. Nau, Mara Florea, Khaleel I. Assaf — 2011
• Molecular simulations to understand and to design porous organic moleculesKim E. Jelfs, Andrew I. Cooper — 2013
• Structure and spectral characteristics of diquat-cucurbituril complexes from density functional theorySwarada R. Peerannawar, Shridhar P. Gejji — 2013
• Theoretical study of the inclusion complexation of TCDD with cucurbit[n]urilsShunwei Chen, Zhe Han, Dongju Zhang — 2014
• On the Role of Dewetting Transitions in Host–Guest Binding Free Energy CalculationsKathleen E. Rogers, Juan Manuel Ortiz‐Sánchez, Riccardo Baron — 2012
• MM/GBSA and LIE estimates of host–guest affinities: dependence on charges and solvation modelSamuel Genheden — 2011
• Molecular dynamics of nor-Seco-cucurbit[10]uril complexesMusa I. El‐Barghouthi, Hamzeh M. Abdel‐Halim, Feryal J. Haj-Ibrahim — 2015
• Variational Implicit-Solvent Modeling of Host–Guest Binding: A Case Study on Cucurbit[7]uril|Shenggao Zhou, Kathleen E. Rogers, César Augusto F. de Oliveira — 2013
• Synthesis of star poly(N-isopropylacrylamide) with a core of cucurbit[6]uril via ATRP and controlled thermoresponsivity.Xiaoling Huang, Ningqiang Zhang, Linzhe Ban — 2015
• The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils.Wissam Iali, Predrag V. Petrović, Michel Pfeffer — 2012
• Molecular recognition and ligand association.Riccardo Baron, J. Andrew McCammon — 2013
• Guest–host interaction in an aza crown analogRanjita Das, Pratim Kumar Chattaraj — 2014
• Facile Syntheses of Cucurbit[6]uril-Anchored Polymers and Their Noncovalent ModificationXiaoling Huang, Fanglin Hu, Haiquan Su — 2013
• LS-VISM: A Software Package for Analysis of Biomolecular SolvationShenggao Zhou, Li‐Tien Cheng, Hui Sun — 2015
• Interaction of xenon with cucurbit[5]uril in water.Gaspard Huber, François‐Xavier Legrand, Véronique Lewin — 2011

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