Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory

The free‐energy surface (FES) of glycyl‐phenylalanyl‐alanine (GFA) tripeptide was explored by molecular dynamics (MD) simulations in combination with high‐level correlated ab initio quantum chemical calculations and metadynamics. Both the MD and metadynamics employed the tight‐binding DFT‐D method i...

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Veröffentlicht in:	Chemistry : a European journal 2008-05, Vol.14 (16), p.4886-4898
Hauptverfasser:	Valdes, Haydee, Spiwok, Vojtech, Rezac, Jan, Reha, David, Abo-Riziq, Ali G., de Vries, Mattanjah S., Hobza, Pavel
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations BASIC BIOLOGICAL SCIENCES CHEMICAL BONDS Environmental Molecular Sciences Laboratory EXCITED STATES FREE ENERGY INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY IR-UV spectra metadynamics MOLECULAR DYNAMICS METHOD molecular modeling Oligopeptides - chemistry PEPTIDES POTENTIAL ENERGY Quantum Theory STABILITY Surface Properties tripeptides
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