Fractional Monte Carlo time steps for the simulation of coagulation for parallelized flowsheet simulations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Engineering Research and Design"
DOI: 10.1016/j.cherd.2018.04.046
Abstract: Abstract The event-driven acceptance rejection (AR) method is a computationally very advantageous Monte Carlo (MC) simulation technique for the solution of population balance equations (PBE) of coagulating systems. In the scope of the event-driven simulation… read more here.
Keywords: monte carlo; time; simulation time; method ... See more keywords
The impact of simulation time in predicting binding free energies using end-point approaches
Sign Up to like & getrecommendations! Published in 2022 at "Journal of bioinformatics and computational biology"
DOI: 10.1142/s021972002250024x
Abstract: The profound impact of in silico studies for a fast-paced drug discovery pipeline is undeniable for pharmaceutical community. The rational design of novel drug candidates necessitates considering optimization of their different aspects prior to synthesis… read more here.
Keywords: end point; binding free; simulation time; free energies ... See more keywords