2 papers
physics.chem-ph2019
Investigating the Role of Non-Covalent Interactions in Conformation and Assembly of Triazine-Based Sequence-Defined Polymers
Surl-Hee Ahn, Jay W. Grate, Eric F. Darve
Grate and co-workers at Pacific Northwest National Laboratory recently developed high information content triazine-based sequence-defined polymers that are robust by not having hyd…
physics.chem-ph2017
Efficiently Sampling Conformations and Pathways Using the Concurrent Adaptive Sampling (CAS) Algorithm
Surl-Hee Ahn, Jay W. Grate, Eric F. Darve
Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable t…