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Chemistry

Working Paper

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

Benjamin R. Jagger, Christoper T. Lee, Rommie Amaro

Version 1 posted 02 July 2018

626

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Chemistry

Working Paper

Host-Guest Interactions on Electrode Surfaces for Immobilization of Molecular Catalysts

Laurent Sévery, Jacek Szczerbiński, Mert Taskin, Isik Tuncay, Fernanda Brandalise Nunes, Chiara Cignarella, Gabriele Tocci, Olivier Blacque, Juerg Osterwalder, Renato Zenobi, Marcella Iannuzzi, David Tilley

Version 2 posted 24 September 2020

1,101

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Chemistry

Working Paper

Uptake, Trapping, and Release of Organometallic Cations in Redox-Active Cationic Hosts

Iram F. Mansoor, Kaitlyn Dutton, Daniel A. Rothschild, Richard C. Remsing, Mark C. Lipke

Version 1 posted 15 June 2021

296

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Chemistry

Working Paper

An Overview of the SAMPL8 Host-Guest Binding Challenge

Martin Amezcua, Jeffry Setiadi, Yunhui Ge, David Mobley

Version 1 posted 11 April 2022

324

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1

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Chemistry

Working Paper

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

Massimo Delle Piane, Luca Pesce, Matteo Cioni, G. M. Pavan

Version 1 posted 25 March 2022

236

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Chemistry

Working Paper

A saddle-shaped expanded porphyrinoid fitting C60

Theo Maulbetsch, Philipp Frech, Marcus Scheele, Karl W. Törnroos, Doris Kunz

Version 1 posted 07 March 2023

162

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Chemistry

Working Paper

Temperature-Dependent Left- and Right-Twisted Conformational Changes in 1:1 Host-Guest Systems: Theoretical Modeling and Chiroptical Simulations

Nozomu Suzuki, Daisuke Taura, Yusuke Furuta

Version 1 posted 10 November 2023

61

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Chemistry

Working Paper

Guest-induced misfolding of a crown-ether-functionalized ortho-phenylene

Sumalatha Peddi, Molly C. Bookout, Gopi Nath Vemuri, C. Scott Hartley

Version 1 posted 25 October 2021

181

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Chemistry

Working Paper

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Zhaoxi Sun

Version 2 posted 27 July 2020

549

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Chemistry

Working Paper

Experimental Characterization of the Association of Nine Novel Cyclodextrin Derivatives with Two Guest Compounds

Kathryn Kellett, David Slochower, Michael Schauperl, Brendan M. Duggan, Michael Gilson

Version 1 posted 17 July 2020

527

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2

Citations

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13 results in host-guest in Keywords: host-guest

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

Host-Guest Interactions on Electrode Surfaces for Immobilization of Molecular Catalysts

Uptake, Trapping, and Release of Organometallic Cations in Redox-Active Cationic Hosts

An Overview of the SAMPL8 Host-Guest Binding Challenge

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

A saddle-shaped expanded porphyrinoid fitting C60

Temperature-Dependent Left- and Right-Twisted Conformational Changes in 1:1 Host-Guest Systems: Theoretical Modeling and Chiroptical Simulations

Guest-induced misfolding of a crown-ether-functionalized ortho-phenylene

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Experimental Characterization of the Association of Nine Novel Cyclodextrin Derivatives with Two Guest Compounds

13 results in Keywords: host-guest