Our understanding of the “long range” electrodynamic, electrostatic, and polar interactions
that dominate the organization of small objects at separations beyond an interatomic bond …

Non-covalent interactions play an important role in chemistry, physics and especially in
biodisciplines. They determine the structure of biomacromolecules such as DNA and …

We present parmbsc1, a force field for DNA atomistic simulation, which has been
parameterized from high-level quantum mechanical data and tested for nearly 100 systems …

We present here the parmbsc0 force field, a refinement of the AMBER parm99 force field,
where emphasis has been made on the correct representation of the α/γ concerted rotation …

We explore in detail the structural, mechanical, and thermodynamic properties of a coarse-
grained model of DNA similar to that recently introduced in a study of DNA nanotweezers …

Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in
particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It …

originally designed to reproduce the properties of DNA molecules with average sequences.
The new parametrization introduces sequence-dependent stacking and base-pairing …

Standard density functional theory (DFT) is augmented with a damped empirical dispersion
term. The dam** function is optimized on a small, well balanced set of 22 van der Waals …

The S22 test set of interaction energies for small model complexes [Phys. Chem. Chem.
Phys. 8, 1985 (2006)] has been very valuable for benchmarking new and existing methods …

This review summarises recent advances in quantum chemical calculations of base-stacking
forces in nucleic acids. We explain in detail the very complex relationship between the gas …