High-pressure effect on the dynamics of solvated peptides

The dynamics of peptides has a direct connection to how quickly proteins can alter their conformations. The speed of exploring the free energy landscape depend on many factors, including the physical parameters of the environment, such as pressure and temperature. We performed a series of molecular dynamics simulations to investigate the pressure-temperature effects on peptide dynamics, especially on the torsional angle and peptide-water hydrogen bonding (H-bonding) dynamics. Here, we show that the dynamics of the omega angle and the H-bonding dynamics between water and the peptide are affected by pressure. At high temperature (500 K), both the dynamics of the torsional angle ω and H-bonding slow down significantly with increasing pressure, interestingly, at approximately the same rate. However, at a lower temperature of 300 K, the observed trend on H-bonding dynamics as a function of pressure reverses, i.e., higher pressure speeds up H-bonding dynamics.     

Water mediated attraction between repulsive ions: a cluster-based simulation approach

Could two like ions be attractive to each other in the presence of water? To address this question and to further interrogate the intriguing solvent effects at a molecular level on multiply charged species, a "bottom-up" simulation approach was formulated, from which the inter-ionic potential of mean force and other properties were monitored closely with the gradual addition of the water molecules. This approach was first tested on a commonly studied ion pair (namely, Na+ and Cl-), where excellent agreement with the published bulk-phase data was found. Further application of this approach to the like-ion pair indicated that an attractive interaction between two anions or two cations can be induced by the addition of an appropriate number of water molecules. This result corroborates a recent experimental report of an intriguing folding of a dianionic polymer into a more compact structure with the addition of water molecules in gas phase as well as previous theoretical findings of possible attraction between like-ion pairs in bulk aqueous phases.     

Generalized Weighted Morrey Estimates for Marcinkiewicz Integrals with Rough Kernel Associated with Schrödinger Operator and Their Commutators

Let L =-?+V(x) be a Schr?dinger operator, where ? is the Laplacian on ■~n,while nonnegative potential V(x) belonging to the reverse H?lder class. The aim of this paper is to give generalized weighted Morrey estimates for the boundedness of Marcinkiewicz integrals with rough kernel associated with Schr?dinger operator and their commutators.Moreover, the boundedness of the commutator operators formed by BMO functions and Marcinkiewicz integrals with rough kernel associated with Schr?dinger operators is discussed on the generalized weighted Morrey spaces. As its special cases, the corresponding results of Marcinkiewicz integrals with rough kernel associated with Schr?dinger operator and their commutators have been deduced, respectively. Also, Marcinkiewicz integral operators, rough Hardy-Littlewood(H-L for short) maximal operators, Bochner-Riesz means and parametric Marcinkiewicz integral operators which satisfy the conditions of our main results can be considered as some examples.