David A. Case

TL;DR: The use of molecular dynamics and free energy simulation model nucleic acid structure, dynamics, and interactions are discussed from the authors AMBERcentric viewpoint as mentioned in this paper, where the authors consider the use of free energy simulations to simulate nucleic acids.

TL;DR: Although results from the set of conditions most similar to those of Luchins suggested that students sometimes inappropriately persisted in rule usage, the overall results suggest that rigidity is not a necessary outcome of instructed problem solving.

TL;DR: A proposed global disassembly scheme for human methemoglobin is proposed, linking hemin (ferric protoporphyrin IX) disassociation and apoprotein unfolding pathways, which provides explanations of the pathophysiology of hemoglobinopathies and other disease states associated with unstable globins and red cell lysis and also insights into the factors governing hemoglobin assembly during erythropoiesis.

TL;DR: It is shown that 13Cα chemical shift tensors are primarily determined by backbone dihedral angles and dynamics, while 15NH tensors mainly depend on local electrostatic contributions from solvation and hydrogen bonding, and is expected to benefit structure refinement of proteins and protein assemblies.

TL;DR: This work study the binding of several recently synthesized derivatives of the natural KAS I inhibitor thiolactomycin in detail based on atomistic modeling and predicted four ligand modifications were predicted to show improved binding to the E. coli enzyme, pointing the way towards the design of thiolACTomycin derivatives with binding constants in the nanomolar range.