Biological function depends on molecular dynamics that lead to excursions from highly populated ground states to much less populated excited states. The low populations and the transient formation of such excited states render them invisible to the conventional methods of structural biology. Thus, while detailed pictures of ground-state structures of biomolecules have emerged over the years, la...

A new approach to the canonical s-process model is proposed. It is based on an optimized superposition of s-process events at different temperatures and neutron densities which aims at reproducing the solar system abundances as precisely as possible. An iterative procedure enables us to assign unambiguously to each event contributing to the solar s-abundance curve a statistical weight which in ...

The complex formed by U1A RBD1 and the U1 snRNA stem/loop II is noted for its high affinity and exquisite specificity. Here, that complex is investigated by 5 ns molecular dynamics simulations and analyzed by reorientational eigenmode dynamics to determine the dynamic properties of the RNA:protein interface that could contribute to the binding mechanism. The analysis shows that there is extensi...

Functioning proteins do not remain fixed in a unique structure, but instead they sample a range of conformations facilitated by motions within the protein. Even in the native state, a protein exists as a collection of interconverting conformations driven by thermodynamic fluctuations. Motions on the fast time scale allow a protein to sample conformations in the nearby area of its conformational...

Investigating three-dimensional (3D) structures of proteins in living cells by in-cell nuclear magnetic resonance (NMR) spectroscopy opens an avenue towards understanding the structural basis of their functions and physical properties under physiological conditions inside cells. In-cell NMR provides data at atomic resolution non-invasively, and has been used to detect protein-protein interactio...

The thermodynamic response functions of water display anomalous behaviors. We study these anomalous behaviors in bulk and confined water. We use nuclear magnetic resonance (NMR) to examine the configurational specific heat and the transport parameters in both the thermal stable and the metastable supercooled phases. The data we obtain suggest that there is a behavior common to both phases: that...

Clean, safe and economical nuclear energy requires new materials capable of withstanding severe radiation damage. One strategy of imparting radiation resistance to solids is to incorporate into them a high density of solid-phase interfaces capable of absorbing and annihilating radiation-induced defects. Here we show that elastic interactions between point defects and semicoherent interfaces lea...

Riboswitches are noncoding mRNA segments that can regulate the gene expression via altering their structures in response to specific metabolite binding. We proposed a coarse-grained Gaussian network model (GNM) to examine the unfolding and folding dynamics of adenosine deaminase (add) A-riboswitch upon the adenine dissociation, in which the RNA is modeled by a nucleotide chain with interaction ...

Capturing carbon dioxide from the atmosphere ("air capture") in an industrial process has been proposed as an option for stabilizing global CO(2) concentrations. Published analyses suggest these air capture systems may cost a few hundred dollars per tonne of CO(2), making it cost competitive with mainstream CO(2) mitigation options like renewable energy, nuclear power, and carbon dioxide captur...

A remarkable temperature dependence on the 13C NMR and 15N NMR chemical shifts of pyridoxine in water (pH = 7.0) has been observed. C-3, C-6, and N-1 were the most sensitive nuclei to the temperature effect. This dependence has been explained on the basis of an equilibrium shift thermally induced between the neutral and the dipolar form of this molecule. The thermodynamic characterization of ta...