Reactive molecular dynamics: From small molecules to proteins
Abstract
The current status of reactive molecular dynamics (MD) simulations is summarized. Both, methodological aspects and applications to problems ranging from gas phase reaction dynamics to ligand‐binding in solvated proteins are discussed, focusing on extracting information from simulations that cannot easily be obtained from experiments alone. One specific example is the structural interpretation of the ligand rebinding time scales extracted from state‐of‐the art time‐resolved experiments. Atomistic simulations employing validated reactive interaction potentials are capable of providing structural information about the time scales involved. Both, merits and shortcomings of the various methods are discussed and the outlook summarizes possible future avenues such as reactive potentials based on machine learning techniques.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Aug 24, 2018
- Source ID
- 10.1002/wcms.1386
Entities
People
- Markus Meuwly
Organizations
- Air Force Office of Scientific Research
- Brown University
- Swiss National Science Foundation
- University of Basel