Ensemble fits of restrained peptides' conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3.

Jerzy Ciarkowski , Sylwia Łuczak , Dawid Jagieła , Emilia Sikorska , Jacek Wójcik , Marta Oleszczuk , Jan Izdebski


Author Jerzy Ciarkowski (FCh / DTCh / LMM)
Jerzy Ciarkowski,,
- Laboratory of Molecular Modeling
, Sylwia Łuczak (FCh / DTCh)
Sylwia Łuczak,,
- Department of Theoretical Chemistry
, Dawid Jagieła (FCh / DTCh / LSP)
Dawid Jagieła,,
- Laboratory of Simulation of Polymers
, Emilia Sikorska (FCh / DOCh / PBSB)
Emilia Sikorska,,
- Pracownia Badań Strukturalnych Biopolimerów
, Jacek Wójcik
Jacek Wójcik,,
, Marta Oleszczuk
Marta Oleszczuk,,
, Jan Izdebski
Jan Izdebski,,
Journal seriesJournal of Molecular Graphics & Modelling, ISSN 1093-3263, (A 25 pkt)
Issue year2012
Keywords in Englishconformational equilibria, peptides, molecular dynamics, Monte Carlo, statistical ensemble fit, maximum entropy method
ASJC Classification2505 Materials Chemistry; 1704 Computer Graphics and Computer-Aided Design; 1606 Physical and Theoretical Chemistry; 1607 Spectroscopy
URL http://dx.doi.org/10.1016/j.jmgm.2011.10.004
Languageen angielski
Score (nominal)25
Publication indicators WoS Citations = 2; Scopus SNIP (Source Normalised Impact per Paper): 2014 = 0.702; WoS Impact Factor: 2012 = 2.325 (2) - 2012=2.223 (5)
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