Temperature accelerated sliced sampling (TASS) is a powerful method for the exploration and computation of high-dimensional free energy landscapes (HDFEL). Here we introduce a new method for the reconstruction of HDFEL for TASS. With this method, weighted histogram analysis method can be completely avoided and TASS can be performed with less number of windows without compromising on the accuracy. The proposed method significantly improves the efficiency of the TASS approach.

MCML is an empirical exchange-correlation density functional which obeys physical constraints and was trained against experimental data. This combined physical modeling and data scientific approach leads to simultaneous improvements of predictions for crystal structural properties and bulk, surface, and gas phase reaction energetics. The spread of the shown ensemble of perturbations to the MCML exchange enhancement accounts for potential uncertainties in the empirical functional form, enabling the estimation of errors of computed materials predictions.

Weak O–H···Se(–) hydrogen bonds perturb the electronic shell of selenolate R–Se(–) fragment in of active center of selenium-containing glutathione peroxidase (GPx) enzymes significantly. It was shown that taking into account of the influence of a neighboring to the selenium atom functional groups of a protein or a solvent molecules is extremely important for agreement of computational data with experimental ones.

AutoMeKin is an open-source package for automated reaction discovery. The source code, manual, installation instructions and web interface to submit online jobs are available at: https://rxnkin.usc.es/index.php/AutoMeKin