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 …
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 …
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) …
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
MK Kesharwani, A Karton… - Journal of chemical theory …, 2016 - ACS Publications
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 …
[HTML][HTML] 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 …
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 …
[HTML][HTML] 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 …