Equilibrium phase transitions may be defined as nonanalytic points of thermodynamic functions, e. g., of the canonical free energy. Given a certain physical system, it is of interest to understand which properties of the system account for the presence, respectively the absence, of a phase transition, and an understanding of these properties may lead to a deeper understanding of the physical ph...

Optimization of fragment hits toward high-affinity lead compounds is a crucial aspect of fragment-based drug discovery (FBDD). In the current study, we have successfully optimized a fragment by growing into a ligand-inducible subpocket of the binding site of acetylcholine-binding protein (AChBP). This protein is a soluble homologue of the ligand binding domain (LBD) of Cys-loop receptors. The f...

Proteins are important macromolecules that exhibit thermodynamic and kinetic properties that are highly tuned to facilitate biological function within limited ranges of environmental conditions. Despite having a wealth of understanding of the interactions that affect protein stability [Dill, 1990; Pace, et al. 2004], such as the hydrophobic effect, hydrogen bonding, packing, solvation and elect...

Temperature-dependent efflorescence and ice nucleation results of ammonium sulfate aerosol obtained from flow tube studies are analyzed using a newly developed model based on scaled nucleation theory. The presented thermodynamic model defines trajectories of constant reduced nucleation barrier height as a function of temperature and yields simple analytic expressions for the liquid-solid nuclea...

With regard to the second law of thermodynamics, as given by equation (6), it should be noted that the sign "is greater than" applies to the case of a system which is approaching the condition of thermodynamic equilibrium and implies a difference between "forward" and "backward" directions for the time-like coordinate x4. The equality sign, on the other hand, may characterize either a system wh...

The ST2 interaction potential has been used in a large number of simulation studies to explore the possibility of a liquid-liquid phase transition (LLPT) in supercooled water. Using umbrella sampling Monte Carlo simulations of ST2 water, we evaluate the free energy of formation of small ice nuclei in the supercooled liquid in the vicinity of the Widom line, the region above the critical tempera...

Inferring models from given data leads through many different changes in representation. Most are subtle and profitably ignored. Nonetheless, any such change affects the semantic content of the resulting model and so, ultimately, its utility. A model’s semantic structure determines what its elements mean to an observer that has built and uses it. In the search for an understanding of how large-...

It is a great honor to receive the Huffman Memorial Award from the Calorimetry Conference. Such an honor was certainly not on my list of expectations when I first became interested in calorimetric experimentation over 20 years ago. I thank the conference for this honor and the many of you who have aided and encouraged the work which this award recognizes. In 1969, I had the opportunity to spend...

We outline the basic phenomena characterizing the glass transition, highlighting the intimate association of thermodynamic changes and relaxation times, and the limits set by the Kauzmann entropy crises. The relation between the Kauzmann temperature and the glass transition temperature is examined in relation to the strong and fragile classification of liquids, and a consistency between the par...

Thermal stability of proteins is crucial for both biotechnological and therapeutic applications. Rational protein engineering therefore frequently aims at increasing thermal stability by introducing stabilizing mutations. The accurate prediction of the thermodynamic consequences caused by mutations, however, is highly challenging as thermal stability changes are caused by alterations in the fre...