This Feature Article starts highlighting some recent experimental and theoretical advances
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …

Hydrogen bonds (HB) s are the most abundant motifs in biological systems. They play a key
role in determining protein–ligand binding affinity and selectivity. We designed two …

Protein dynamics and function is strongly connected to the energy flow taking place.
Myoglobin (Mb) and its mutations are ideal systems to study the process of vibrational …

LModeAGen, a new protocol for the automatic determination of a nonredundant, complete
set of local vibrational modes is reported, which is based on chemical graph concepts …

Quantum chemical bonding descriptors based on the total and overlap density can provide
valuable information about chemical interactions in different systems. However, these …

In this study, we investigated the interaction between the H2S ligand and the heme pocket of
hemoglobin I (HbI) of Lucina pectinata for the wild-type protein; three known mutations …

Abstract The Local Vibrational Mode Analysis, initially applied to diverse molecular systems,
was extended to periodic systems in 2019. This work introduces an enhanced version of the …

We investigated the intrinsic strength of distal and proximal FeN bonds for both ferric and
ferrous oxidation states of bishistidyl hemoproteins from bacteria, animals, human, and …

The characterization of normal mode (CNM) procedure coupled with an adiabatic
connection scheme (ACS) between local and normal vibrational modes, both being a part of …

Abstract This Frontiers Article introduces a unique perspective on the well-established
concept of completeness in a chemically meaningful set of non-redundant local vibrational …