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Disorder transitions and conformational diversity cooperatively modulate biological function in proteins
(Wiley Blackwell Publishing, Inc, 2016-04)
Structural differences between conformers sustain protein biological function. Here, we studied in a large dataset of 745 intrinsically disordered proteins, how ordered-disordered transitions modulate structural differences ...
Homology modeling in a dynamical world
(John Wiley & Sons Inc, 2017-11)
A key concept in template‐based modeling (TBM) is the high correlation between sequence and structural divergence, with the practical consequence that homologous proteins that are similar at the sequence level will also ...
Predicting 13Ca chemical shifts for validation of protein structures
(Springer, 2007-07)
The 13Ca chemical shifts for 16,299 residues from 213 conformations of four proteins (experimentally determined by X-ray crystallography and Nuclear Magnetic Resonance methods) were computed by using a combination of ...
Conformational behavior of different possible ways of oligoglycine formation in a solvent-free environment
(ELSEVIER SCIENCE BV, 2008)
The possible ways for glycine oligopeptide formation in gas phase, both in the extended P-strand like conformation and folded 2(7)-ribbon like conformations are analyzed using quantum chemical calculations. We focus on the ...
Structural characterization of two novel potential anticholinesterasic agents
(Elsevier Science BvAmsterdamHolanda, 2003)
Conformal Klein-Gordon equations and quasinormal modes
(Springer, 2014)
Conformational and structural analysis of 2-allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide as probed by matrix-isolation spectroscopy and quantum chemical calculations
(Elsevier Science, 2009-02)
2-Allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (ABIOD) has been studied by matrix-isolation infrared spectroscopy and quantum chemical calculations. A conformational search on the B3LYP/6-311++G(3df,3pd) potential energy ...