Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
I Stylianakis, N Zervos, JH Lii, DA Pantazis… - Journal of Computer …, 2023 - Springer
We selected 145 reference organic molecules that include model fragments used in
computer-aided drug design. We calculated 158 conformational energies and barriers using …
computer-aided drug design. We calculated 158 conformational energies and barriers using …
Unraveling the mechanisms of nonradiative deactivation in model peptides following photoexcitation of a phenylalanine residue
M Mališ, Y Loquais, E Gloaguen… - Journal of the …, 2012 - ACS Publications
The mechanisms of nonradiative deactivation of a phenylalanine residue after near-UV
photoexcitation have been investigated in an isolated peptide chain model (N …
photoexcitation have been investigated in an isolated peptide chain model (N …
Nonradiative relaxation mechanisms of UV excited phenylalanine residues: a comparative computational study
M Mališ, N Došlić - Molecules, 2017 - mdpi.com
The present work is directed toward understanding the mechanisms of excited state
deactivation in three neutral model peptides containing the phenylalanine residue. The …
deactivation in three neutral model peptides containing the phenylalanine residue. The …
The influence of solvent on conformational properties of peptides with Aib residue—a DFT study
R Wałęsa, MA Broda - Journal of Molecular Modeling, 2017 - Springer
The conformational propensities of the Aib residue on the example of two model peptides Ac-
Aib-NHMe (1) and Ac-Aib-NMe 2 (2), were studied by B3LYP and M06-2X functionals, in the …
Aib-NHMe (1) and Ac-Aib-NMe 2 (2), were studied by B3LYP and M06-2X functionals, in the …
Effect of the Chirality of Residues and γ‐Turns on the Electronic Excitation Spectra, Excited‐State Reaction Paths and Conical Intersections of Capped Phenylalanine …
The capped dipeptides Ac‐l‐Phe‐Xxx‐NH2, Xxx= l‐Ala, d‐Ala, Aib, where Aib
(aminoisobutyric acid) is a non‐chiral amino acid, have been investigated by means of …
(aminoisobutyric acid) is a non‐chiral amino acid, have been investigated by means of …
β‐turn tendency in N‐methylated peptides with dehydrophenylalanine residue: DFT study
A Buczek, R Wałęsa, MA Broda - Biopolymers, 2012 - Wiley Online Library
The tendency to adopt β‐turn conformation by model dipeptides with α, β‐
dehydrophenylalanine (ΔPhe) residue in the gas phase and in solution is investigated by …
dehydrophenylalanine (ΔPhe) residue in the gas phase and in solution is investigated by …
Rotational aspects of non-ionized creatine in the gas phase
G Das - Monatshefte für Chemie-Chemical Monthly, 2014 - Springer
The conformational aspects of the non-ionic creatine molecule were explored in the gas
phase at B3LYP/6-31++ G (d, p) level. Using the standard split-valence 6-311++ G (d, p) …
phase at B3LYP/6-31++ G (d, p) level. Using the standard split-valence 6-311++ G (d, p) …
Non-radiative relaxation mechanisms of electronically excited phenylalanine in model peptides
M Mališ - 2015 - fulir.irb.hr
A systematic study of the non-radiative deactivation mechanisms of the three photoexcited N-
acetylphenylalanylamide conformers was conducted in order to disclose the experimentally …
acetylphenylalanylamide conformers was conducted in order to disclose the experimentally …