27 citations · 27 across the 2 of their papers we have counts for
3 papers · 1 filter
Classifying Antimicrobial and Multifunctional Peptides with Bayesian Network Models
Rainier Barrett, Shaoyi Jiang, Andrew D White
Bayesian network models are finding success in characterizing enzyme-catalyzed reactions, slow conformational changes, predicting enzyme inhibition, and genomics. In this work, we…
Combining Enhanced Sampling with Experiment Directed Simulation of the GYG peptide
Dilnoza B Amirkulova, Andrew D White
Experiment directed simulation is a technique to minimally bias molecular dynamics simulations to match experimentally observed results. The method improves accuracy but does not a…
Encoding and Selecting Coarse-Grain Mapping Operators with Hierarchical Graphs
Maghesree Chakraborty, Chenliang Xu, Andrew D. White
Coarse grain (CG) molecular dynamics (MD) can simulate systems inaccessible to fine grain (FG) MD simulations. A CG simulation decreases the degrees of freedom by mapping atoms fro…