Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: a Joint Venture of Machine Learning, Quantum Chemistry, and Rotational …
The accurate characterization of prototypical bricks of life can strongly benefit from the
integration of high resolution spectroscopy and quantum mechanical computations. We …
integration of high resolution spectroscopy and quantum mechanical computations. We …
TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids
D Ferro-Costas, I Mosquera-Lois… - Journal of …, 2021 - Springer
In this work, we introduce TorsiFlex, a user-friendly software written in Python 3 and
designed to find all the torsional conformers of flexible acyclic molecules in an automatic …
designed to find all the torsional conformers of flexible acyclic molecules in an automatic …
Gas phase basicities of polyfunctional molecules. Part 3: Amino acids
G Bouchoux - Mass spectrometry reviews, 2012 - Wiley Online Library
The present article is the third part of a general overview of the gas‐phase protonation
thermochemistry of polyfunctional molecules (first part: Mass Spectrom. Rev., 2007, 26: 775 …
thermochemistry of polyfunctional molecules (first part: Mass Spectrom. Rev., 2007, 26: 775 …
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
The relative energies of the YMPJ conformer database of the 20 proteinogenic amino acids,
with N-and C-termination, have been re-evaluated using explicitly correlated coupled cluster …
with N-and C-termination, have been re-evaluated using explicitly correlated coupled cluster …
A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes
B Hajgató, D Szieberth, P Geerlings… - The Journal of …, 2009 - pubs.aip.org
A benchmark theoretical study of the electronic ground state and of the vertical and adiabatic
singlet-triplet (ST) excitation energies of benzene (n= 1) and n-acenes (C 4 n+ 2 H 2 n+ 4) …
singlet-triplet (ST) excitation energies of benzene (n= 1) and n-acenes (C 4 n+ 2 H 2 n+ 4) …
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm
The fruitful interplay of high-resolution spectroscopy and quantum chemistry has a long
history, especially in the field of small, semi-rigid molecules. However, in recent years, the …
history, especially in the field of small, semi-rigid molecules. However, in recent years, the …
Integration of theory, simulation, artificial intelligence and virtual reality: a four-pillar approach for reconciling accuracy and interpretability in computational …
The established pillars of computational spectroscopy are theory and computer based
simulations. Recently, artificial intelligence and virtual reality are becoming the third and …
simulations. Recently, artificial intelligence and virtual reality are becoming the third and …
Focal point analysis of the singlet–triplet energy gap of octacene and larger acenes
B Hajgató, M Huzak, MS Deleuze - The Journal of Physical …, 2011 - ACS Publications
A benchmark theoretical study of the electronic ground state and of the vertical and adiabatic
singlet–triplet (ST) excitation energies of n-acenes (C4 n+ 2H2 n+ 4) ranging from octacene …
singlet–triplet (ST) excitation energies of n-acenes (C4 n+ 2H2 n+ 4) ranging from octacene …
First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids
We present a structural data set of the 20 proteinogenic amino acids and their amino-
methylated and acetylated (capped) dipeptides. Different protonation states of the backbone …
methylated and acetylated (capped) dipeptides. Different protonation states of the backbone …
Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures
HM Jaeger, HF Schaefer III, J Demaison… - Journal of chemical …, 2010 - ACS Publications
The two lowest-energy gas-phase conformers, Ala-I and Ala-IIA, of the natural amino acid l-
alanine (Ala) have been investigated by means of rigorous ab initio computations. Born …
alanine (Ala) have been investigated by means of rigorous ab initio computations. Born …