Ab initio quantum-chemical calculations with inclusion of electron correlation made since
1994 (such reliable calculations were not feasible before) significantly modified our view on …

New protein parameters are reported for the all-atom empirical energy function in the
CHARMM program. The parameter evaluation was based on a self-consistent approach …

Empirical force‐field calculations on biological molecules represent an effective method to
obtain atomic detail information on the relationship of their structure to their function. Results …

Density functional theory (DFT) using the 6-31G* basis set and two nonlocal exchange-
correlation functionals (Becke—Lee—Yang—Parr [B-LYP] and the three-parameter …

Background Recent years have seen enormous progress in the development of methods for
modeling (bio) molecular systems. This has allowed for the simulation of ever larger and …

Hydrogen bonding between water and a series of small organic molecules was examined
via electronic structure calculations. Several computational methods were examined …

Hydrogen bonding of DNA bases was investigated by reliable nonempirical ab initio
calculations. Gradient optimization was carried out on 30 DNA base pairs using the Hartree …

Interactions of DNA bases frequently involve the DNA base amino groups. In contrast to the
empirical force fields, the ab initio calculations predict nonplanar DNA base amino groups …

Lipid membranes are an essential component of all living cells. A molecular description of
the structure and dynamics of such membranes from either experimental or theoretical …

In the present work, superalkalis (Li 2 F and Li 3 F) doped Al 12 N 12 nanocages have been
designed and investigated theoretically to elucidate the correlations between geometric …