Journal article icon

Journal article

Avoiding false positive conclusions in molecular simulation: The importance of replicas

Abstract:

Molecular simulations are a computational technique used to investigate the dynamics of proteins and other molecules. The free energy landscape of these simulations is often rugged, and minor differences in the initial velocities, floating-point precision, or underlying hardware can cause identical simulations (replicas) to take different paths in the landscape. In this study we investigated the magnitude of these effects based on 310 000 ns of simulation time. We performed 100 identically pa...

Expand abstract
Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

Actions


Access Document


Files:
Publisher copy:
10.1021/acs.jctc.8b00391

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Statistics
Oxford college:
Kellogg College
ORCID:
0000-0003-1388-2252
Spanish Ministry of Economy, Industry and Competitiveness More from this funder
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Chemical Theory and Computation Journal website
Volume:
14
Issue:
12
Pages:
6127–6138
Publication date:
2018-10-24
Acceptance date:
2018-10-24
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
Pubs id:
pubs:934793
URN:
uri:8f2b00e5-5fd4-44ff-977c-b278e2864526
UUID:
uuid:8f2b00e5-5fd4-44ff-977c-b278e2864526
Local pid:
pubs:934793

Terms of use


Metrics



If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP