74 citations · 163 across the 15 of their papers we have counts for
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q-bio.QM2019
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…
physics.chem-ph2019★ 5 cited
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…