The analysis of the shifts of atomic centers in unrestrained crystallographic refinement of macromolecular structure enables the detection of alternative conformations of polypeptide chain fragments. Decision-making procedures of the presence or absence of alternative conformations for a particular fragment are based on statistical analysis of atomic shifts obtained during the trial unrestraine...

NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

This paper proposes a robotics-inspired method to enhance sampling of native-like protein conformations when employing only amino-acid sequence. Computing such conformations, essential to associate structural and functional information with gene sequences, is challenging due to the high-dimensionality and the rugged energy surface of the protein conformational space. The contribution of this wo...

Proteins must move between different conformations of their native ensemble to perform their functions. Crystal structures obtained from high-resolution X-ray diffraction data reflect this heterogeneity as a spatial and temporal conformational average. Although movement between natively populated alternative conformations can be critical for characterizing molecular mechanisms, it is challengin...

Conformational analyses are presented of several pharmacologically important norditerpenoid alkaloids (NDAs), in crystal and solution states. Crystal data 8 NDAs (4 free bases 4 salts) were obtained, which crassicauline A, aconitine HCl, methyllycaconitine HClO4 reported for the first time. 1D/2D NMR spectroscopies 7 (5 2 recorded comprehensively. conformations described with a revised cyclohex...