scholarly journals Synthesis of Branch-Type Cyclophane Tetramers Having a Multivalently Enhanced Guest-Binding Ability

2019 ◽  
Vol 09 (01) ◽  
pp. 76-86 ◽  
Author(s):  
Osamu Hayashida ◽  
Chihiro Nada ◽  
Shuhei Kusano
Keyword(s):  
Binding Ability ◽  
Guest Binding ◽  
Branch Type

Dependence of guest-binding ability on cavity shape of deformed cyclodextrins

1996 ◽  
Vol 37 (11) ◽  
pp. 1825-1828 ◽  
Author(s):  
Kahee Fujita ◽  
Yuji Okabe ◽  
Kazuko Ohta ◽  
Hatsuo Yamamura ◽  
Tsutomu Tahara ◽  
...  
Keyword(s):  
Binding Ability ◽  
Cavity Shape ◽  
Guest Binding

Remote Impacts of Methyl Substituents on the Guest-Binding Ability of Self-Assembled Cages

2014 ◽  
Vol 9 (5) ◽  
pp. 1321-1328 ◽  
Author(s):  
Yu Fang ◽  
Takashi Murase ◽  
Makoto Fujita
Keyword(s):  
Binding Ability ◽  
Guest Binding ◽  
Self Assembled

Extremely Promoted Guest Binding Ability of γ-Cyclodextrin Bearing a Pyrene Derivative on the Secondary Hydroxyl Side

1992 ◽  
Vol 21 (10) ◽  
pp. 2005-2008 ◽  
Author(s):  
Iwao Suzuki ◽  
Yoshinobu Sakurai ◽  
Masahiro Ohkubo ◽  
Akihiko Ueno ◽  
Tetsuo Osa
Keyword(s):  
Binding Ability ◽  
Secondary Hydroxyl ◽  
Guest Binding

Synthesis of peptide dendrimers based on a β-cyclodextrin core with guest binding ability

2003 ◽  
Vol 44 (32) ◽  
pp. 6125-6128 ◽  
Author(s):  
Abdullah M.A. Muhanna ◽  
Emilia Ortiz-Salmerón ◽  
Luis Garcı́a-Fuentes ◽  
Juan J. Giménez-Martı́nez ◽  
Antonio Vargas-Berenguel
Keyword(s):  
Binding Ability ◽  
Peptide Dendrimers ◽  
Guest Binding

Crystal Structure and Host-Guest Binding Ability of Three Types of Pillar[5]arenes

2015 ◽  
Vol 33 (3) ◽  
pp. 346-350 ◽  
Author(s):  
Luzhi Liu ◽  
Wengui Duan ◽  
Yuhui Kou ◽  
Lingyun Wang ◽  
Herbert Meier ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Binding Ability ◽  
Guest Binding

scholarly journals Greater guest binding ability of .BETA.-cyclodextrin having both a cap and floor.

1987 ◽  
Vol 35 (5) ◽  
pp. 2151-2154 ◽  
Author(s):  
Akihiko Ueno ◽  
Iwao Suzuki ◽  
Tetsuo Osa
Keyword(s):  
Binding Ability ◽  
Beta Cyclodextrin ◽  
Guest Binding

Tuning the Guest-Binding Ability of a Helically Folded Capsule by In Situ Modification of the Aromatic Oligoamide Backbone

2014 ◽  
Vol 20 (6) ◽  
pp. 1547-1553 ◽  
Author(s):  
Guillaume Lautrette ◽  
Christophe Aube ◽  
Yann Ferrand ◽  
Muriel Pipelier ◽  
Virginie Blot ◽  
...  
Keyword(s):  
Binding Ability ◽  
In Situ Modification ◽  
Guest Binding

Synthetic access to calix[3]pyrroles via meso-expansion: hosts with diverse guest chemistry

2020 ◽  
Vol 56 (42) ◽  
pp. 5637-5640 ◽  
Author(s):  
B. Sathish Kumar ◽  
Narendra N. Pati ◽  
K. V. Jovan Jose ◽  
Pradeepta K. Panda
Keyword(s):  
Binding Ability ◽  
Guest Binding ◽  
Guest Chemistry

The bridging units between the two α-positions of the tripyrrane moiety helped in manipulating the guest binding ability of calix[3]pyrroles.

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

2020 ◽  
Author(s):  
Zhaoxi Sun
Keyword(s):  
Free Energy ◽  
Computational Modelling ◽  
Free Energy Calculations ◽  
Energy Estimates ◽  
Binding Affinities ◽  
Spherical Coordinates ◽  
Collective Variables ◽  
Guest Binding ◽  
Starting Point ◽  
Sampl Challenge

Host-guest binding remains a major challenge in modern computational modelling. The newest 7<sup>th</sup> statistical assessment of the modeling of proteins and ligands (SAMPL) challenge contains a new series of host-guest systems. The TrimerTrip host binds to 16 structurally diverse guests. Previously, we have successfully employed the spherical coordinates as the collective variables coupled with the enhanced sampling technique metadynamics to enhance the sampling of the binding/unbinding event, search for possible binding poses and predict the binding affinities in all three host-guest binding cases of the 6<sup>th</sup> SAMPL challenge. In this work, we employed the same protocol to investigate the TrimerTrip host in the SAMPL7 challenge. As no binding pose is provided by the SAMPL7 host, our simulations initiate from randomly selected configurations and are proceeded long enough to obtain converged free energy estimates and search for possible binding poses. The predicted binding affinities are in good agreement with the experimental reference, and the obtained binding poses serve as a nice starting point for end-point or alchemical free energy calculations.

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