Abstract φ-ψ maps of N-acetyl alanine N′-methyl amide have been computed using the
CHARMM potential, the all-atom AMBER potential, and the ECEPP/2 potential, before and …

The applications of the single-co-ordinate-driving (SCD) method in conformational analysis
of flexible molecules have been discussed. SCD can best be characterised as travelling …

A search for low-energy helical and near-helical conformations of the tandemly repeated
peptide (Asn-Ala-Asn-Pro) 9 was undertaken by minimization of the CHARMM potential …

The de novo prediction of the tertiary structure of peptides and proteins and, ultimately, the
development of molecular switches, synthetic vaccines, pepzymes, peptidomimetics,..., are …

Conformational potential energy hypersurfaces (PES) for the N-acetyl-N'-methylamides of all
the 20 common amino acids have been analyzed by means of the molecular mechanics …

Using the MMPEN parameters of Allinger's MMP2 (85) force field, a conformational analysis
has been performed on four biologically active penicillins; d-ampicillin, l-α …

A set of parameters, termed MMPEN, has been determined for the bicyclic nucleus of
penicillin, which, in conjunction with the appropriate parameters from MMPEP and the …

A theoretical conformational study using the CICADA program package (J. Mol.
Struct.(Theochem), 337 (1995) 17) was performed for two linear enkephalins, Leu …

The conformational behavior of-aminoisobutyric acid has been investigated by means of ab
initio and empirical methods. Empirical computations performed with fixed bond lengths and …

Glutathione (GSH) is the most abundant tripeptide in human cells and plays an important
role in protecting cells' integrity against oxidative stress. GSH has an unusual amide linkage …