Conformational dynamics of trialanine in water.2.Comparison of AMBER, CHARMM, GROMOS, and OPLS force fields to NMR and infrared experiments

Authors :: Yuguang, Mu.
Kosov, Danill S.
Stock, Gerhard.
Source :: Journal of Physical Chemistry B. May 29, 2003, Vol. 107 Issue 21, p5064, 10 p.
Publication Year :: 2003
Abstract: Adopting trialanine as a paradigm of a small peptide, a comprehensive comparison of six popular force fields is presented, including the recent versions of AMBER, CHARMM, GROMOS, and OPLS models. For all force fields under consideration a 20ns long MD simulation is performed to study in detail the structure and conformational dynamics of the solvated peptide.

Subjects :: Nuclear magnetic resonance -- Research
Water chemistry -- Research
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