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Protein dynamics is pivotal to biological processes. However, experiments are very demanding and difficult to perform, and all-atom molecular dynamics simulations can still not provide all the answers. This motivates us to analyze protein dynamics in terms of different reduced coordinate representations. We then need to resolve how to reconstruct the full all-atom dynamics from its coarse grained approximation. Accordingly we scrutinize all-atom molecular dynamics trajectories in terms of crystallographic Protein Data Bank (PDB) structures, and inquire to what extent is it possible to predict the dynamics of side chain Cβ atoms in terms of the static properties of backbone Cα and O atoms. Here we find that simulated Cβ dynamics at near physiological conditions can be reconstructed with very high precision, using the knowledge of the crystallographic backbone Cα and O positions. The precision we can reach with our PDB-based Statistical Method reconstruction exceeds that of popular all-atom reconstruction methods such as Remo and Pulchra, and is fully comparable with the precision of the highly elaborate Scwrl4 all-atom reconstruction method that we have enhanced with the knowledge of the backbone Cα and O atom positions. We then conclude that in a dynamical protein that moves around at physiological conditions, the relative positions of its Cβ atoms with respect to the backbone Cα and O atoms, deviate very little from their relative positions in static crystallographic PDB structures. This proposes that the dynamics of a biologically active protein could remain subject to very similar, stringent stereochemical constraints that dictate the structure of a folded crystallographic protein. Thus, our results provide a strong impetus to the development of coarse grained techniques that are based on reduced coordinate representations.
This article was published in the following journal.
Name: PloS one
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The production of PEPTIDES or PROTEINS by the constituents of a living organism. The biosynthesis of proteins on RIBOSOMES following an RNA template is termed translation (TRANSLATION, GENETIC). There are other, non-ribosomal peptide biosynthesis (PEPTIDE BIOSYNTHESIS, NUCLEIC ACID-INDEPENDENT) mechanisms carried out by PEPTIDE SYNTHASES and PEPTIDYLTRANSFERASES. Further modifications of peptide chains yield functional peptide and protein molecules.
A computer simulation developed to study the motion of molecules over a period of time.
A process of GENETIC TRANSLATION whereby the formation of a peptide chain is started. It includes assembly of the RIBOSOME components, the MESSENGER RNA coding for the polypeptide to be made, INITIATOR TRNA, and PEPTIDE INITIATION FACTORS; and placement of the first amino acid in the peptide chain. The details and components of this process are unique for prokaryotic protein biosynthesis and eukaryotic protein biosynthesis.
The first stomach of ruminants. It lies on the left side of the body, occupying the whole of the left side of the abdomen and even stretching across the median plane of the body to the right side. It is capacious, divided into an upper and a lower sac, each of which has a blind sac at its posterior extremity. The rumen is lined by mucous membrane containing no digestive glands, but mucus-secreting glands are present in large numbers. Coarse, partially chewed food is stored and churned in the rumen until the animal finds circumstances convenient for rumination. When this occurs, little balls of food are regurgitated through the esophagus into the mouth, and are subjected to a second more thorough mastication, swallowed, and passed on into other parts of the compound stomach. (From Black's Veterinary Dictionary, 17th ed)
The study of systems which respond disproportionately (nonlinearly) to initial conditions or perturbing stimuli. Nonlinear systems may exhibit "chaos" which is classically characterized as sensitive dependence on initial conditions. Chaotic systems, while distinguished from more ordered periodic systems, are not random. When their behavior over time is appropriately displayed (in "phase space"), constraints are evident which are described by "strange attractors". Phase space representations of chaotic systems, or strange attractors, usually reveal fractal (FRACTALS) self-similarity across time scales. Natural, including biological, systems often display nonlinear dynamics and chaos.
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