Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method

Molecular orbital methods in organic chemistry

Application of the PMO-Method to the Chemistry of Cyclopropane and Cyclobutane

2 J . V . KNOP U. H . STICHTENOTH, Z . Naturforsch. 2 7 a . 6 3 9 [1972]. 3 E. RABINOWITCH, Rev. Modern Phys. 16, 226 [1944]. 4 H. H. INHOFFEN, Die Naturwissensch. 55, 457 [1968]. 5 H . H. INHOFFEN, J. W . BUCHLER U. R . THOMAS, Tetrahedr . Letters 14, 1141 [1969]. B M. KLESSINGER, Fortschritte der Chemisechn Forschung, Bd. 9, Springer-Verlag, Berlin 1968, S. 419 ff. 7 P. P. FEOFILOV, The Physi...

Erratum: The chemistry of transient molecular cloud cores

We assume that some, but not all, of the structure observed in molecular clouds is associated with transient features which are not bound by self-gravity. We investigate the chemistry of a transient density fluctuation, with properties similar to those of a core within a molecular cloud. We run a multipoint chemical code through a core’s condensation from a diffuse medium to its eventual disper...

Using the fragment molecular orbital method to investigate agonist–orexin-2 receptor interactions

The understanding of binding interactions between any protein and a small molecule plays a key role in the rationalization of affinity and selectivity and is essential for an efficient structure-based drug discovery (SBDD) process. Clearly, to begin SBDD, a structure is needed, and although there has been fantastic progress in solving G-protein-coupled receptor (GPCR) crystal structures, the pr...

Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

BACKGROUND The reliable and robust estimation of ligand binding affinity continues to be a challenge in drug design. Many current methods rely on molecular mechanics (MM) calculations which do not fully explain complex molecular interactions. Full quantum mechanical (QM) computation of the electronic state of protein-ligand complexes has recently become possible by the latest advances in the de...