David A. Case

TL;DR: The hydration of a high-affinity protein-DNA complex involving the three amino terminal zinc finger domains of transcription factor IIIA and a 15-base-pair DNA duplex was investigated by NMR spectroscopy and molecular dynamics simulations, finding the interface is well hydrated, characterized by direct contacts between the protein and DNA, as well as mediating water bridges.

TL;DR: A fully atomistic simulation of the acid-induced unfolding of apomyoglobin is reported, in which the protonation of acidic side-chains to simulate low pH is sufficient to induce unfolding at room temperature with no added biasing forces or other unusual conditions.

TL;DR: In this paper, self-consistent Dirac-Slater multiple scattering calculations for UF6 were presented, showing that the results of all molecular orbital calculations are in qualitative agreement, as measured by energy levels, population analyses, and spin-orbit splittings.

TL;DR: Recently, NMR spectroscopy, along with advances in computational techniques, have produced new approaches to the interpretation of chemical shifts and spin-spin coupling constants in biomolecules as discussed by the authors.

TL;DR: Extensive remodeling, achieved at the energetic cost of a G-C base pair, explains how a single 5′-guanosine modifies the function of a ~9-kilobase HIV-1 transcript.