In the recent years, software packages implementing the Density Functional Theory (DFT) formalism have made considerable advances. In particular, the advent of modern supercomputing techniques made possible routine quantum-mechanical simulations of systems that were difficult to treat only few years ago. This opens up possibilities of new interdisciplinary collaborations that can benefit from...
The interaction between proteins and hydration water stabilizes protein structure and promotes functional dynamics, with hydration water enabling protein flexibility. However, some engineered solvent-free protein-polymer hybrids have been shown to preserve protein structure, function and dynamics [1,2]. Here we have studied the dynamics of myoglobin conjugated with a polymer surfactant corona....
Neutron scattering represents a collection of powerful techniques useful for studying the microscopic sturcture and dynamics of materials at the atomic level. However, the interpretation of experimental data is not straightforward and usually requires the incorperation of computer simulations. LiquidLib (http://z-laboratory.github.io/LiquidLib/) is a post-processing package for analyzing the...
Poly(N-isopropylacrylamide), commonly known as PNIPAM, is a synthetic polymer mostly exploited for its thermo-responsive nature, but it is also of interest because of its affinity with proteins in terms of energy landscape and amphiphilic chemical composition. Depending on the specific synthesis protocol, different molecular architecture can be originated, such as linear chains or microgels,...
