How is life possible under hostile environmental conditions? How do organisms survive under extreme temperature and pressure? Understanding evolutionary adaptation is the key to answer these questions! #scicommUU21

Enzymes of psychrophilic (cold-loving) species can maintain their metabolism at cold temperatures. Evolutionary structural adaptations made this possible by facilitating increased flexibility. #scicommUU21 nature.com/articles/s4157…

Computer simulations provide insight in the energetic effect of structural adaptations. How do protein mutations affect the composition of the thermodynamic properties of a metabolic mechanism: entropy and enthalpy? #scicommUU21

The activation energy is a determining barrier for a chemical reaction to proceed. With EVB simulations, this parameter can be estimated, and analogous enzymes can be compared under different temperatures. #scicommUU21 sciencedirect.com/science/articl…

With FEP (free energy perturbation) calculations the effect of amino acid mutations on protein stability can be predicted. This allows us to compare the relative stability among enzymes of psychrophilic and other species. #scicommUU21

A collection of python modules, QligFEP, was designed for the fast setup of FEP calculations for our MD (molecular dynamics) software package Q. With the QresFEP module, protein FEP calculations are quickly generated! #scicommUU21 github.com/qusers/qligfep github.com/qusers/Q6

Latest calculations show promising results for dual topology protein FEP calcuations, which compared to current single topology QresFEP, will require less simulations and increase accuracy to achieve improved predictions! #scicommUU21