In this mini review, we focus on recent advances in the atomistic modeling of biological light-
harvesting (LH) complexes. Because of their size and sophisticated electronic structures …

Because of the size of light-harvesting complexes and the involvement of electronic degrees
of freedom, computationally these systems need to be treated with a combined quantum …

The ensemble of structures generated by molecular mechanics (MM) simulations is
determined by the functional form of the force field employed and its parameterization. For a …

Thermal motions in molecular crystals cause substantial fluctuation of the excitonic coupling
between neighboring molecules (dynamic disorder). The effect of such fluctuation on the …

There have been numerous efforts, both experimental and theoretical, that have attempted
to parametrize model Hamiltonians to describe excited state energy transfer in …

Determination of protein–ligand interactions is crucial for structure-based drug design. But,
accurate prediction of the binding structures of protein–ligand is still a major challenge for …

We present calculations of electronic structure properties of disordered conducting polymers
containing thieno [3, 2-b] thiophene, diketopyrrolopyrrole, and thiophene. Atomistic force …

The role of the environment in excitation energy transport in the pigment–protein complexes
(PPCs) of photosynthetic organisms is a widely investigated topic. The spectral density is a …

In this paper, we adopt an approach suitable for monitoring the time evolution of the
intramolecular contribution to the spectral density of a set of identical chromophores …

Electrostatic interaction plays an essential role in protein–ligand binding. Due to the
polarization effect, electrostatic interactions are largely impacted by their local environments …