dc.contributor.author |
Palazzesi, Ferruccio
|
|
dc.contributor.author |
Prakash, Meher K.
|
|
dc.contributor.author |
Bonomi, Massimiliano
|
|
dc.contributor.author |
Barducci, Alessandro
|
|
dc.date.accessioned |
2017-01-04T09:39:41Z |
|
dc.date.available |
2017-01-04T09:39:41Z |
|
dc.date.issued |
2015 |
|
dc.identifier.citation |
Journal of Chemical Theory and Computation |
en_US |
dc.identifier.citation |
11 |
en_US |
dc.identifier.citation |
1 |
en_US |
dc.identifier.citation |
Palazzesi, F.; Prakash, M. K.; Bonomi, M.; Barducci, A., Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States. Journal of Chemical Theory and Computation 2015, 11 (1), 2-7. |
en_US |
dc.identifier.issn |
1549-9618 |
|
dc.identifier.uri |
https://libjncir.jncasr.ac.in/xmlui/10572/2037 |
|
dc.description |
Restricted access |
en_US |
dc.description.abstract |
Molecular Dynamics (MD) plays a fundamental role in characterizing protein disordered states that are emerging as crucial actors in many biological processes. Here we assess the accuracy of three current force-fields in modeling disordered peptides by combining enhanced-sampling MD simulations with NMR data. These force-fields generate significantly different conformational ensembles, and AMBER03w [Best and Mittal J. Phys. Chem. B 2010, 114, 14916-14923] provides the best agreement with experiments, which is further improved by adding the ILDN corrections [Lindorff-Larsen et al. Proteins 2010, 78, 1950-1958]. |
en_US |
dc.description.uri |
1549-9626 |
en_US |
dc.description.uri |
http://dx.doi.org/10.1021/ct500718s |
en_US |
dc.language.iso |
English |
en_US |
dc.publisher |
American Chemical Society |
en_US |
dc.rights |
?American Chemical Society, 2015 |
en_US |
dc.subject |
Physical Chemistry |
en_US |
dc.subject |
Atomic, Molecular & Chemical Physics |
en_US |
dc.subject |
Molecular-Dynamics Simulations |
en_US |
dc.subject |
Replica-Averaged Metadynamics |
en_US |
dc.subject |
Well-Tempered Metadynamics |
en_US |
dc.subject |
Folding Simulations |
en_US |
dc.subject |
Structural Dynamics |
en_US |
dc.subject |
Dipolar Couplings |
en_US |
dc.subject |
NMR |
en_US |
dc.subject |
Water |
en_US |
dc.subject |
Mechanics |
en_US |
dc.subject |
Efficient |
en_US |
dc.title |
Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States |
en_US |
dc.type |
Article |
en_US |