27 citations · 27 across the 2 of their papers we have counts for
3 papers · 1 filter
Recent Advances in Maximum Entropy Biasing Techniques for Molecular Dynamics
Dilnoza B. Amirkulova, Andrew D. White
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods…
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…