This work presents a study on the effects of periodic boundary conditions (PBC) on the
energetic/structural properties and hydrogen bond dynamics (HB) using molecular dynamics …

Novel pyridine derivative platinum complexes with the general formula [PtCl 2 L 2](L 1: 2-
fluoropyridine, L 2: 2-amino-3-methyl pyridine) were synthesized and their structural …

Recently, a series of organic structures formed by peptide self-assembly have been
reported, among which stand out the peptide nanomembranes with promising applications …

A review of the literature published from January to December 2019 on theoretical aspects
of nuclear magnetic shielding is presented. It covers both non-relativistic and relativistic …

In this theoretical work we develop simulations of classical molecular dynamics sequentially
combined with quantum calculations to obtain an update of the atomic charges of the …

In the present paper, we investigated the polarization effects on different amino acids (AAs)
structures, ie, Serine, Threonine, Cysteine, Methionine, Asparagine, and Glutamine. Initially …

In this work, structural and energetic properties of five peptide membranes are investigated
via fully atomistic molecular dynamics simulations. The membranes are made up of peptides …

In this work, we develop molecular dynamics simulations to investigate the structural and
dynamic behavior of hydrogen bonds in A 6 X-type peptide structures (X= D, K, and R) in the …

The amino-terminal-copper-and-nickel-binding (ATCUN) motif, a tripeptide sequence
ending with a histidine, confers important functions to proteins and peptides. Few high …

In this work, we performed fully atomistic classical molecular dynamics simulations to
characterize the structural and energetic interaction of peptide nanoribbons/nanofibers with …