Computational modelling of the basic creep of concrete: An image-based meso-scale approach

2022 ◽  
Vol 136 ◽  
pp. 64-76
Author(s):  
Sen Zhang ◽  
Ehab Hamed ◽  
Chongmin Song
Keyword(s):  
Computational Modelling ◽  
Basic Creep ◽  
Meso Scale

Air motions close to meso-scale fronts

1974 ◽  
Author(s):  
J. SIMPSON ◽  
D. MANSFIELD ◽  
J. MILFORD
Keyword(s):  
Meso Scale

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.

Meso-Scale Modelling of Charge Transport in Halide Perovskites

2018 ◽  
Author(s):  
Matthew Wolf ◽  
Lewis Irvine ◽  
Ian Thompson ◽  
Alison Walker
Keyword(s):  
Charge Transport ◽  
Scale Modelling ◽  
Halide Perovskites ◽  
Meso Scale
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