scholarly journals Computational modelling of gas–liquid multiphase flows with DQMOM and the N-phase Algebraic Slip Model

2015 ◽  
Author(s):  
K. Swiderski ◽  
D. Caviezel ◽  
M. Labois ◽  
D. Lakehal ◽  
C. Narayanan
Keyword(s):  
Multiphase Flows ◽  
Computational Modelling ◽  
Slip Model

Direct Numerical Simulations of Gas–Liquid Multiphase Flows

2001 ◽  
Author(s):  
Grétar Tryggvason ◽  
Ruben Scardovelli ◽  
Stéphane Zaleski
Keyword(s):  
Numerical Simulations ◽  
Multiphase Flows ◽  
Direct Numerical Simulations

ANALYSIS OF MULTIPHASE FLOWS

1994 ◽  
Vol 8 (1-4) ◽  
pp. 207-255
Author(s):  
J. E. Flaherty
Keyword(s):  
Multiphase Flows

Progress towards the analysis of transient combusting, multiphase flows using upwind/implicit numerics

1993 ◽  
Author(s):  
A. HOSANGADI ◽  
N. SINHA ◽  
S. DASH ◽  
B. YORK
Keyword(s):  
Multiphase Flows

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.

Numerical simulation of multiphase flows in the context of COVID-19/SARS-CoV-2

2020 ◽  
Author(s):  
Daniel Santos ◽  
Gustavo Rabello dos Anjos
Keyword(s):  
Numerical Simulation ◽  
Multiphase Flows

Computational Modelling in Studies for Hepatitis C Virus (HCV) NS3 Protease

2016 ◽  
Vol 16 (12) ◽  
pp. 1351-1361
Author(s):  
Azat Mukhametov
Keyword(s):  
Hepatitis C Virus ◽  
Hepatitis C ◽  
Computational Modelling ◽  
Ns3 Protease
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