A density‐based adaptive quantum mechanical/molecular mechanical method
We present a density‐based adaptive quantum mechanical/molecular mechanical (DBA‐
QM/MM) method, whereby molecules can switch layers from the QM to the MM region and …
QM/MM) method, whereby molecules can switch layers from the QM to the MM region and …
Ab Initio MP2 and Density Functional Theory Computational Study of AcAlaNH2 Peptide Hydration: A Bottom‐Up Approach
G Lanza, MA Chiacchio - ChemPhysChem, 2014 - Wiley Online Library
Abstract AcAlaNH2⋅ n H2O (n= 1–13) complexes have been proposed as models to
account for water solvent effects on the molecular properties of N‐acetyl‐l‐alanine amide …
account for water solvent effects on the molecular properties of N‐acetyl‐l‐alanine amide …
Interfacial water at the trialanine hydrophilic surface: a DFT electronic structure and bottom-up investigation
G Lanza, MA Chiacchio - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
DFT-M062X quantum chemical computations on the Ala3H+· nH2O (n up to 37) complexes
have been performed to model for hydration effects on the molecular properties of …
have been performed to model for hydration effects on the molecular properties of …
Unscrambling micro-solvation of–COOH and–NH groups in neat dimethyl sulfoxide: insights from 1 H-NMR spectroscopy and computational studies
Dimethyl sulfoxide (DMSO) has a significant, multi-faceted role in medicine, pharmacy, and
biology as well as in biophysical chemistry and catalysis. Its physical properties and impact …
biology as well as in biophysical chemistry and catalysis. Its physical properties and impact …
Quantum mechanics approach to hydration energies and structures of alanine and dialanine
G Lanza, MA Chiacchio - ChemPhysChem, 2017 - Wiley Online Library
A systematic approach to the phenomena related to hydration of biomolecules is reported at
the state of the art of electronic‐structure methods. Large‐scale CCSD (T), MP4‐SDQ, MP2 …
the state of the art of electronic‐structure methods. Large‐scale CCSD (T), MP4‐SDQ, MP2 …
The chemistry of betaine
In the 1860s, a German chemist, Scheibler, isolated a new organic base from sugar beet
(Beta vulgaris). He coined the name “betaine” and identified its structure. Beet is still the …
(Beta vulgaris). He coined the name “betaine” and identified its structure. Beet is still the …
Peptide Hydration Phenomena through a Combined Quantum Chemical and Bottom-Up Approach
G Lanza, MA Chiacchio - Zeitschrift für Physikalische Chemie, 2016 - degruyter.com
Abstract The M06-2X, TPSS, and B3PW91 density functionals and the classical ab initio
MP2 method were used to study microsolvation around the protonated trialanine, Ala3H+ …
MP2 method were used to study microsolvation around the protonated trialanine, Ala3H+ …
NMR spin–spin coupling constants in microhydrated ortho-aminobenzoic acid
A Ghosh, P Chaudhuri - Molecular Physics, 2015 - Taylor & Francis
The influence of the hydrogen-bond formation on the NMR spin–spin coupling constants,
including the Fermi contact, the diamagnetic spin–orbit, the paramagnetic spin–orbit and the …
including the Fermi contact, the diamagnetic spin–orbit, the paramagnetic spin–orbit and the …
A computational study of TyrGly hydration
R Hameed, T van Mourik - Computational and Theoretical Chemistry, 2020 - Elsevier
Twenty-two conformers of the neutral tyrosine-glycine (TyrGly) dipeptide have been studied
at the mPW2-PLYP-D2/def2-TZVP level in the gas phase, in implicit solvent and with one …
at the mPW2-PLYP-D2/def2-TZVP level in the gas phase, in implicit solvent and with one …
[PDF][PDF] PCCP RSCPublishing
G Lanza, MA Chiacchio - scholar.archive.org
DFT-M062X quantum chemical computations on the Ala3H+· nH2O (n up to 37) complexes
have been performed to model for hydration effects on the molecular properties of …
have been performed to model for hydration effects on the molecular properties of …