Sándor Suhai

TL;DR: In this paper, an extension of the tight-binding (TB) approach to improve total energies, forces, and transferability is presented. The method is based on a second-order expansion of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations.

TL;DR: It is shown that the 'mobile proton' model of peptide fragmentation can be used to understand the MS/MS spectra of protonated peptides only in a qualitative manner rationalizing differences observed for low-energy collision induced dissociation of peptides having or lacking a mobile proton.

TL;DR: In this article, an empirical formula consisting of an R−6 term is introduced, which is appropriately damped for short distances; the corresponding C6 coefficient, calculated from experimental atomic polarizabilities, can be consistently added to the total energy expression.

TL;DR: The complete nucleotide sequence of HPV16 DNA cloned from an invasive cervical carcinoma was determined, and an interruption of the reading frame coding for a suspected E1 protein is revealed.

TL;DR: Elstner et al. as mentioned in this paper proposed a self-consistent redistribution of Mulliken charges (SCC) approach to approximate the Kohn-Sham total energy in density functional theory with respect to charge density fluctuations.