We propose a new strategy to solve the key equations of the many-body dispersion (MBD)
model by Tkatchenko, DiStasio Jr., and Ambrosetti. Our approach overcomes the original O …

We propose a general formalism for polarizable embedding models that can be applied to
either continuum or atomistic polarizable models. After deriving such a formalism for both …

Computational protein design, ab initio protein/RNA folding, and protein–ligand screening
can be too computationally demanding for explicit treatment of solvent. For these …

We derive and implement an alternative formulation of the Stochastic Lanczos algorithm to
be employed in connection with the Many-Body Dispersion model (MBD). Indeed, this …

Computational simulation of biomolecules can provide important insights into protein
design, protein-ligand binding interactions, and ab initio biomolecular folding, among other …

We present an alternative energy formulation of the bond capacity charge polarization
model to be used in molecular dynamics simulations. The energy expression consists of a …

Computational protein design, ab initio protein/RNA folding, and protein-ligand screening
can be too computationally demanding for explicit treatment of solvent. For these …

Van der Waals dispersion interactions play a crucial role in nature, determining the structure
and functionality of molecular 13 systems and materials, 1, 2 two examples being the …