Computational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticides
TC Ramalho, AA de Castro, DR Silva… - Current Medicinal …, 2016 - ingentaconnect.com
The re-emergence of chemical weapons as a global threat in hands of terrorist groups,
together with an increasing number of pesticides intoxications and environmental …
together with an increasing number of pesticides intoxications and environmental …
Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the shift of formaldehyde in water
K Coutinho, S Canuto - The Journal of Chemical Physics, 2000 - pubs.aip.org
Supermolecular calculations that treat both the solute and the solvent quantum-
mechanically are performed to analyze the solvatochromism of the first emission transition of …
mechanically are performed to analyze the solvatochromism of the first emission transition of …
A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene
K Coutinho, S Canuto, MC Zerner - The Journal of Chemical Physics, 2000 - pubs.aip.org
We examine the spectroscopic red shifts that occur when benzene is dissolved in (liquid)
benzene, in cyclohexane, in carbon tetrachloride, and in water. For this we develop a mixed …
benzene, in cyclohexane, in carbon tetrachloride, and in water. For this we develop a mixed …
Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and …
CB Nielsen, O Christiansen, KV Mikkelsen… - The Journal of chemical …, 2007 - pubs.aip.org
A combined quantum mechanics/molecular mechanics (QM/MM) method is described,
where the polarization between the solvent and solute is accounted for using a self …
where the polarization between the solvent and solute is accounted for using a self …
Fast electron correlation methods for molecular clusters in the ground and excited states
An efficient and accurate electronic structure method for clusters of weakly interacting
molecules has been proposed, on the basis of the pair-interaction method of Kitaura et al …
molecules has been proposed, on the basis of the pair-interaction method of Kitaura et al …
Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization
The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and
compared with the same spectrum in gas phase. Five transitions are considered, and the …
compared with the same spectrum in gas phase. Five transitions are considered, and the …
New approach to instantaneous polarizable electrostatic embedding of the solvent
The sequential quantum mechanics/molecular mechanics (S-QM/MM) method efficiently
computes solvent effects on the electronic properties of solutes. The protocol involves two …
computes solvent effects on the electronic properties of solutes. The protocol involves two …
A subsystem density-functional theory approach for the quantum chemical treatment of proteins
CR Jacob, L Visscher - The Journal of chemical physics, 2008 - pubs.aip.org
We present an extension of the frozen-density embedding (FDE) scheme within density-
functional theory [TA Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] that can …
functional theory [TA Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] that can …
Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water
A systematic procedure based on the sequential Monte Carlo quantum mechanics (S-
MC/QM) methodology has been used to obtain hydrogen bond strength and structures in …
MC/QM) methodology has been used to obtain hydrogen bond strength and structures in …
Solvent effects on Stokes shifts, and NLO response of thieno [3, 4-b] pyrazine: A comprehensive QM/MM investigation
V Manzoni, R Gester, AR da Cunha… - Journal of Molecular …, 2021 - Elsevier
The analysis of solvent effects on the fluorescence and nonlinear optical (NLO) response of
thieno [3, 4-b] pyrazine was performed using the sequential Monte Carlo/Quantum …
thieno [3, 4-b] pyrazine was performed using the sequential Monte Carlo/Quantum …