21 citations · 26 across the 4 of their papers we have counts for
4 papers
Arbitrarily accurate representation of atomistic dynamics via Markov Renewal Processes
Animesh Agarwal, Sandrasegaram Gnanakaran, Nicholas Hengartner +2
Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of…
Development of a Fragment-Based Machine Learning Algorithm for Designing Hybrid Drugs Optimized for Permeating Gram-Negative Bacteria
Rachael A. Mansbach, Inga V. Leus, Jitender Mehla +6
Gram-negative bacteria are a serious health concern due to the strong multidrug resistance that they display, partly due to the presence of a permeability barrier comprising two me…
Computing Long Timescale Biomolecular Dynamics using Quasi-Stationary Distribution Kinetic Monte Carlo (QSD-KMC)
Animesh Agarwal, Nicolas W. Hengartner, S. Gnanakaran +1
It is a challenge to obtain an accurate model of the state-to-state dynamics of a complex biological system from molecular dynamics (MD) simulations. In recent years, Markov State…
Sodium Chloride interaction with solvated and crystalline cellulose : sodium ion affects the tetramer and fibril in aqueous solution
Giovanni Bellesia, S. Gnanakaran
Inorganic salts are a natural component of biomass which have a significant effect on the product yields from a variety of biomass conversion processes. Understanding their effect…