scholarly journals Quadrupole collective variables in the natural Cartan–Weyl basis

2007 ◽  
Vol 40 (11) ◽  
pp. 2733-2749 ◽  
Author(s):  
S De Baerdemacker ◽  
K Heyde ◽  
V Hellemans
2020 ◽  
Author(s):  
Zhaoxi Sun

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.


2021 ◽  
Vol 126 (21) ◽  
Author(s):  
Daniel Stilck França ◽  
Sergii Strelchuk ◽  
Michał Studziński

2009 ◽  
Vol 79 (4) ◽  
Author(s):  
Anna Battisti ◽  
Rocco G. Lalopa ◽  
Alexander Tenenbaum ◽  
Maira D’Alessandro

Author(s):  
Gibson Moreira Praça ◽  
Hugo Folgado ◽  
André Gustavo Pereira de Andrade ◽  
Pablo Juan Greco

DOI: http://dx.doi.org/10.5007/1980-0037.2016v18n1p62 The aim of this study was to compare the collective tactical behavior between numerically balanced and unbalanced small-sided soccer games. Eighteen male soccer players (mean age 16.4 years) participated in the study. Polar coordinate analysis was performed using positional data obtained with a 15-Hz GPS device. Collective variables including length, width, centroid distance (average point between teammates), and length per width ratio (LPWratio) were collected. Data were analyzed using Friedman’s test. The results showed greater length and width values in 4vs.3 games, while a higher LPWratiowas observed in 3vs.3+2 games compared to the other configurations. In games with an additional player (4vs.3), ball circulation and the increase in effective game space were alternatives to overcome the more concentrated defensive systems near the goal. On the other hand, 3vs.3+2 games allowed more actions in the length axis and a fast reach of the opponent’s goal.


1992 ◽  
Vol 545 (1-2) ◽  
pp. 81-86 ◽  
Author(s):  
B. Benhassine ◽  
M. Farine ◽  
E.S. Hernandez ◽  
D. Idier ◽  
B. Remaud ◽  
...  

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