Large-scale conformational changes are essential to link protein structures with their
function at the cell and organism scale, but have been elusive both experimentally and …

The sequence-structure-function paradigm has dominated twentieth century molecular
biology. The paradigm tacitly stipulated that for each sequence there exists a single, well …

Photosystem II (PSII) has the unique ability to perform water-splitting. With light-harvesting
complexes, it forms the PSII supercomplex (PSII-SC) which is a functional unit that can …

Rapid advances in quantum computing have opened up new opportunities for solving the
central electronic structure problem in computational chemistry. In the noisy intermediate …

The energy landscape perspective is outlined with particular reference to biomolecules that
perform multiple functions. We associate these multifunctional molecules with multifunnel …

Map** free energy landscapes of complex multi-funneled metamorphic proteins and
weakly-funneled intrinsically disordered proteins (IDPs) remains challenging. While rare …

Multifunctional systems, such as molecular switches, exhibit multifunnel energy landscapes
associated with the alternative functional states. In this contribution the multifunnel …

Biomolecular condensates are membraneless organelles that concentrate proteins and
nucleic acids. One of the primary components of condensates is multidomain proteins …

Discrete state Markov chains in discrete or continuous time are widely used to model
phenomena in the social, physical and life sciences. In many cases, the model can feature a …

We evaluated the utility of a variant of the replica exchange method, a replica exchange with
hybrid tempering (REHT), for all-atom explicit water biomolecular simulations and compared …