Noncovalent interactions in proteins and nucleic acids: Beyond hydrogen bonding and π-stacking
Understanding the noncovalent interactions (NCIs) among the residues of proteins and
nucleic acids, and between drugs and proteins/nucleic acids, etc., has extraordinary …
nucleic acids, and between drugs and proteins/nucleic acids, etc., has extraordinary …
The bright future of unconventional σ/π‐hole interactions
Non‐covalent interactions play a crucial role in (supramolecular) chemistry and much of
biology. Supramolecular forces can indeed determine the structure and function of a host …
biology. Supramolecular forces can indeed determine the structure and function of a host …
Corrected small basis set Hartree‐Fock method for large systems
R Sure, S Grimme - Journal of computational chemistry, 2013 - Wiley Online Library
A quantum chemical method based on a Hartree‐Fock calculation with a small Gaussian AO
basis set is presented. Its main area of application is the computation of structures …
basis set is presented. Its main area of application is the computation of structures …
Definition of the pnictogen bond (IUPAC Recommendations 2023)
This recommendation proposes a definition for the term “pnictogen bond”; the term
pnictogen bond designates a subset of the attractive interactions between an electrophilic …
pnictogen bond designates a subset of the attractive interactions between an electrophilic …
Pnictogen bonding in coordination chemistry
The pnictogen bond (PnB) is a noncovalent attraction between electrophilic pnictogen
atoms, originated from the anisotropic distribution of electron density on Pn in a molecular …
atoms, originated from the anisotropic distribution of electron density on Pn in a molecular …
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
A benchmark set of 25 rotational constants measured in the gas phase for nine molecules
(termed ROT25) was compiled from available experimental data. The medium-sized …
(termed ROT25) was compiled from available experimental data. The medium-sized …
On the reliability of pure and hybrid DFT methods for the evaluation of halogen, chalcogen, and pnicogen bonds involving anionic and neutral electron donors
In this article, we report a comprehensive theoretical study of halogen, chalcogen, and
pnicogen bonding interactions using a large set of pure and hybrid functionals and some ab …
pnicogen bonding interactions using a large set of pure and hybrid functionals and some ab …
Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds
S Scheiner - International Journal of Quantum Chemistry, 2013 - Wiley Online Library
The characteristics of the pnicogen bond are explored using a variety of quantum chemical
techniques. In particular, this interaction is compared with its halogen and chalcogen bond …
techniques. In particular, this interaction is compared with its halogen and chalcogen bond …
Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study
In this manuscript we analyze the Cambridge Structural Database (CSD) to compare the
relative importance of halogen, chalcogen and pnicogen bonding. The three interactions …
relative importance of halogen, chalcogen and pnicogen bonding. The three interactions …
Strength of the pnicogen bond in complexes involving group Va elements N, P, and As
D Setiawan, E Kraka, D Cremer - The Journal of Physical …, 2015 - ACS Publications
A set of 36 pnicogen homo-and heterodimers, R3E··· ER3 and R3E··· E′ R3′, involving
differently substituted group Va elements E= N, P, and As has been investigated at the …
differently substituted group Va elements E= N, P, and As has been investigated at the …