The Impact of Using Single Atomistic Long-Range Cutoff Schemes with the GROMOS 54A7 Force Field-Reference-Cited by-同舟云学术

The Impact of Using Single Atomistic Long-Range Cutoff Schemes with the GROMOS 54A7 Force Field

Published:2018-10-24 Issue:11 Volume:14 Page:5823-5833
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Silva Tomás F. D.¹²,Vila-Viçosa Diogo¹²,Reis Pedro B. P. S.¹²,Victor Bruno L.¹,Diem Matthias³,Oostenbrink Chris³^ORCID,Machuqueiro Miguel¹²^ORCID

Affiliation:

1. Centro de Química e Bioquímica, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal

2. BioISI - Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of Lisboa, Campo Grande, C8 bdg, 1749-016 Lisboa, Portugal

3. Department of Material Sciences and Process Engineering, Institute of Molecular Modeling and Simulation, University of Natural Resources and Life Sciences Vienna, Muthgasse 18, A-1190 Vienna, Austria

Funder

Funda??o para a Ci?ncia e a Tecnologia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00758

Reference87 articles.

1. Picosecond to Millisecond Structural Dynamics in Human Ubiquitin

2. Definition and testing of the GROMOS force-field versions 54A7 and 54B7

3. Validation of the GROMOS 54A7 Force Field with Respect to β-Peptide Folding