The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Materials chemistry is at the forefront of the global “Fourth Industrial Revolution”, in part by
establishing a “Materials 4.0” paradigm. A key aspect of this paradigm is develo** …

Spin-state energetics of metalloporphyrins and heme groups is elucidated by performing
high-level coupled cluster calculations for their simplified mimics. An efficient computational …

Convergence to the complete basis set (CBS) limit is analyzed for the problem of spin-state
energetics in mononuclear first-row transition metal (TM) complexes by taking under scrutiny …

Aqua complexes of transition metals are useful models for understanding the electronic
structure of metal-oxide species relevant in photocatalytic water splitting. Moreover, spin …

We present an extensive and diverse database of peptide conformational energies. Our
database contains five different classes of model geometries: dipeptides, tripeptides, and …

We construct a one-bead-per-residue coarse-grained dynamical model to describe
intrinsically disordered proteins at significantly longer timescales than in the all-atom …

According to the current paradigm, the metal–hydroxo bond in a six-coordinate porphyrin
complex is believed to be significantly less reactive in ligand substitution than the analogous …

The proteome of Plasmodium falciparum (Pf) is abundant in intrinsically disordered proteins
(IDPs). Their important roles in the malaria life cycle and the limitations of experimental and …

Accurate computational treatment of spin states for transition metal complexes, exemplified
by iron porphyrins, lies at the heart of quantum bioinorganic chemistry, but at the same time …