For single-file translocations of a charged macromolecule through a narrow pore, the crucial step of arrival of an end at the pore suffers from free energy barriers, arising from changes in intrachain electrostatic interaction, distribution of ionic clouds and solvent molecules, and conformational entropy of the chain. All contributing factors to the barrier in the initial stage of translocatio...

Protein kinase A (PKA) is a ubiquitous phosphoryl transferase that mediates hundreds of cell signaling events. During turnover, its catalytic subunit (PKA-C) interconverts between three major conformational states (open, intermediate, and closed) that are dynamically and allosterically activated by nucleotide binding. We show that the structural transitions between these conformational states a...

The conformational dynamics data bank (CDDB, http://www.cdyn.org) is a database that aims to provide comprehensive results on the conformational dynamics of high molecular weight proteins and protein assemblies. Analysis is performed using a recently introduced coarse-grained computational approach that is applied to the majority of structures present in the electron microscopy data bank (EMDB)...

Ribonucleic acid (RNA) molecules are known to undergo conformational changes in response various environmental stimuli including temperature, pH, and ligands.

By using a mixture model for the density distribution of the three pseudobond angles formed by Cα atoms of four consecutive residues, the local structural states are discretized as 17 conformational letters of a protein structural alphabet. This coarse-graining procedure converts a 3D structure to a 1D code sequence. A substitution matrix between these letters is constructed based on the struct...

A model of barrier crossing dynamics governed by fractional Gaussian noise and the generalized Langevin equation is used to study the reaction kinetics of single enzymes subject to conformational fluctuations. The direct application of Kramers's flux-over-population method to this model yields analytic expressions for the time-dependent transmission coefficient and the distribution of waiting t...

A kernel method enables the comprehensive characterization of conformational ensembles oligosaccharides in association with free-energy landscape.

A comprehensive conformational search and high-level composite ab initio computations provide benchmark proton affinities gas-phase basicities for glycine.