Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas-Reference-Cited by-同舟云学术

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Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas

Published:2018-10-24 Issue:12 Volume:14 Page:6127-6138
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Knapp Bernhard¹²^ORCID,Ospina Luis²³,Deane Charlotte M.²^ORCID

Affiliation:

1. Bioinformatics and Immunoinformatics Research Group, Department of Basic Sciences, International University of Catalonia, 08195 Barcelona, Spain

2. Protein Informatics Group, Department of Statistics, University of Oxford, Oxford OX1 3LB, United Kingdom

3. Alliance Manchester Business School, University of Manchester, Manchester M13 9SS, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Medical Research Council

Ministerio de Econom?a y Competitividad

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00391

Reference59 articles.

1. Molecular dynamics simulations of biomolecules

2. How Fast-Folding Proteins Fold

3. Large Scale Characterization of the LC13 TCR and HLA-B8 Structural Landscape in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study

4. Tertiary Element Interaction in HIV-1 TAR

5. Frontiers in Molecular Dynamics Simulations of DNA

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