The calculation of the entropy of flexible molecules can be challenging, since the number of
possible conformers can grow exponentially with molecule size and many low-energy …

As shown by previous theoretical and computational work, absolute entropies of small
molecules that populate different conformers can be predicted accurately on the basis of the …

The absolute molecular entropy is a fundamental quantity for the accurate description of
thermodynamic properties. For non-rigid molecules, a substantial part of the entropy can be …

Molecular dynamics (MD) simulations contain considerable information with regard to the
motions and fluctuations of a protein, the magnitude of which can be used to estimate …

Assessing the actual role of entropic forces in controlling both the stability and activity of
flexible molecules and macromolecules is a theoretical challenge that is gradually gaining …

A 4-μs molecular dynamics simulation of the second β-hairpin of the B1 domain of
streptococcal protein G is used to characterize the free energy surface and to evaluate …

We propose a fully-automated composite scheme for the accurate and numerically stable
calculation of molecular entropies by efficiently combining density-functional theory (DFT) …

Conformational entropy provides major contributions to protein folding and functions, such
as ligand binding, making it a potentially important driver of biologically relevant processes …

We present an algorithm for calculating the conformational thermodynamics of large, flexible
molecules that combines ab initio electronic structure theory calculations with a torsional …

We present the CENCALC software that has been designed to estimate the conformational
entropy of single molecules from extended Molecular Dynamics (MD) simulations in the gas …