Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Michael R. Shirts; Christoph Klein; Jason M. Swails; Jian Yin; Michael K. Gilson; David L. Mobley; David A. Case; Ellen D. Zhong

doi:10.1101/077248

New Results

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

View ORCID ProfileMichael R. Shirts, Christoph Klein, Jason M. Swails, Jian Yin, Michael K. Gilson, David L. Mobley, David A. Case, Ellen D. Zhong

doi: https://doi.org/10.1101/077248

Michael R. Shirts

1Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado, USA

Find this author on Google Scholar
Find this author on PubMed
Search for this author on this site
ORCID record for Michael R. Shirts

Christoph Klein

2Department of Chemical Engineering, Vanderbilt University, Nashville, TN, USA

Find this author on Google Scholar
Find this author on PubMed
Search for this author on this site

Jason M. Swails

3Department of Chemistry and Chemical Biology, Rutgers University, Rutgers, NJ, USA

Find this author on Google Scholar
Find this author on PubMed
Search for this author on this site

Jian Yin

4Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA

Find this author on Google Scholar
Find this author on PubMed
Search for this author on this site

Michael K. Gilson

5Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, CA, USA

Find this author on Google Scholar
Find this author on PubMed
Search for this author on this site

David L. Mobley

6Departments of Pharmaceutical Sciences and Chemistry, University of California, Irvine, Irvine, CA, USA

Find this author on Google Scholar
Find this author on PubMed
Search for this author on this site

David A. Case

7Department of Chemistry and Chemical Biology, Rutgers University, Rutgers, NJ, USA

Find this author on Google Scholar
Find this author on PubMed
Search for this author on this site

Ellen D. Zhong

8Department of Chemical Engineering, University of Virginia, Charlottesville, VA, USA

Find this author on Google Scholar
Find this author on PubMed
Search for this author on this site

Abstract
Full Text
Info/History
Metrics
Supplementary material
Preview PDF

Analysis results and scripts
OAMe simulation files
README
Simulation input files
CBC simulation files
OAH simulation files

View the discussion thread.

PreviousNext

Posted September 25, 2016.

Download PDF

Supplementary Material

Thank you for your interest in spreading the word about bioRxiv.

NOTE: Your email address is requested solely to identify you as the sender of this article.

Your Email *

Your Name *

Send To *

Enter multiple addresses on separate lines or separate them with commas.

You are going to email the following Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Message Subject (Your Name) has forwarded a page to you from bioRxiv

Message Body (Your Name) thought you would like to see this page from the bioRxiv website.

Your Personal Message

CAPTCHA

This question is for testing whether or not you are a human visitor and to prevent automated spam submissions.

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Michael R. Shirts, Christoph Klein, Jason M. Swails, Jian Yin, Michael K. Gilson, David L. Mobley, David A. Case, Ellen D. Zhong

bioRxiv 077248; doi: https://doi.org/10.1101/077248

Share This Article:

Citation Tools

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Michael R. Shirts, Christoph Klein, Jason M. Swails, Jian Yin, Michael K. Gilson, David L. Mobley, David A. Case, Ellen D. Zhong

bioRxiv 077248; doi: https://doi.org/10.1101/077248

Citation Manager Formats

BibTeX
Bookends
EasyBib
EndNote (tagged)
EndNote 8 (xml)
Medlars
Mendeley
Papers
RefWorks Tagged
Ref Manager
RIS
Zotero

Tweet Widget
Facebook Like
Google Plus One

Subject Area

Biophysics

Subject Areas

All Articles

Animal Behavior and Cognition (6203)
Biochemistry (14149)
Bioengineering (10819)
Bioinformatics (34291)
Biophysics (17640)
Cancer Biology (14741)
Cell Biology (20762)
Clinical Trials (138)
Developmental Biology (11173)
Ecology (16490)
Epidemiology (2067)
Evolutionary Biology (20805)
Genetics (13666)
Genomics (19082)
Immunology (14229)
Microbiology (33108)
Molecular Biology (13814)
Neuroscience (72336)
Paleontology (542)
Pathology (2277)
Pharmacology and Toxicology (3857)
Physiology (6098)
Plant Biology (12386)
Scientific Communication and Education (1838)
Synthetic Biology (3454)
Systems Biology (8366)
Zoology (1912)