Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Journal Article
Overview
publication date
- January 1, 2017
has subject area
- Alkalies - Water
- Anions - Water
- Binding Sites
- Biochemical Phenomena - Molecular Dynamics Simulation
- Biochemical Phenomena - Molecular Structure
- Biochemical Phenomena - Protein Binding
- Chemical Phenomena - Molecular Structure
- Computer Simulation - Molecular Dynamics Simulation
- Ligands
- Metabolism - Protein Binding
- Models, Molecular - Molecular Dynamics Simulation
- Molecular Conformation
- Oxygen Compounds - Water
- Proteins
- Software
- Solvents
- Thermodynamics
Date in CU Experts
- November 1, 2016 1:48 AM
Full Author List
- Shirts MR; Klein C; Swails JM; Yin J; Gilson MK; Mobley DL; Case DA; Zhong ED
author count
- 8
citation count
- 59
published in
Other Profiles
International Standard Serial Number (ISSN)
- 0920-654X
Electronic International Standard Serial Number (EISSN)
- 1573-4951
Digital Object Identifier (DOI)
Additional Document Info
start page
- 147
end page
- 161
volume
- 31
issue
- 1