Construction of theory of a binary mixture of nonideal Bose gases (or liquids) by the method of collective variables

1986 ◽  
Vol 66 (1) ◽  
pp. 81-97 ◽  
Author(s):  
G. O. Balabanyan
Keyword(s):  
Binary Mixture ◽  
Bose Gases ◽  
Collective Variables

Bose–Einstein condensation in binary mixture of Bose gases

2009 ◽  
Vol 324 (10) ◽  
pp. 2074-2094 ◽  
Author(s):  
Tran Huu Phat ◽  
Le Viet Hoa ◽  
Nguyen Tuan Anh ◽  
Nguyen Van Long
Keyword(s):  
Binary Mixture ◽  
Einstein Condensation ◽  
Bose Gases ◽  
Bose Einstein Condensation ◽  
Bose Einstein

scholarly journals Phase Transition in Binary Mixture of Bose Gases

2012 ◽  
Vol 20 (3) ◽  
Author(s):  
Tran Huu Phat ◽  
Le Viet Hoa ◽  
Nguyen Tuan Anh ◽  
Nguyen Van Long
Keyword(s):  
Phase Transition ◽  
Binary Mixture ◽  
Bose Gases

Solidification of a binary mixture in a shear flow

2002 ◽  
Author(s):  
Sophie Mergui ◽  
Boubaker Feroual ◽  
Christine Benard ◽  
Dominique Gobin
Keyword(s):  
Shear Flow ◽  
Binary Mixture

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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