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

Abstract

n/a
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,,
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Journal seriesJournal of Molecular Graphics & Modelling, ISSN 1093-3263, (A 25 pkt)
Issue year2012
Vol32
Pages67-74
Keywords in Englishconformational equilibria, peptides, molecular dynamics, Monte Carlo, statistical ensemble fit, maximum entropy method
DOIDOI:10.1016/j.jmgm.2011.10.004
URL http://dx.doi.org/10.1016/j.jmgm.2011.10.004
Languageen angielski
Score (nominal)25
Publication indicators WoS Impact Factor: 2012 = 2.325 (2) - 2012=2.223 (5)
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