Solvation free energies contribute to the driving force of molecular processes in solution and play a significant role for the relative stability of biomolecular conformations or the formation of complexes. Changes in solvation free energy are the origin of solvent‐mediated interactions such as the hydrophobic effect in water.
In this article, a new Bayesian model is developed and applied to the traffic fatality data and the results contrasted to those obtained with the subset selection procedures.
While the electronic and structural properties of 2D materials make them appealing, their chemical stability—especially in ambient conditions—is not favorable.
New apps and software may bring convenience to our daily lives, but their reach also extends to areas like drug discovery research.
An overview of the viability of different molecular simulation methods and interface force fields, the recent advances in the simulation of protein-surface interactions, and the challenges posed by the current simulation methods to reproduce the exact phenomenon.
A recent review discusses various molecular modeling modules in PyMOL, covering those for visualization and analysis enhancement, protein-ligand modeling, molecular simulations and drug screening.
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