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QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
(Elsevier Science, 2008-09)
By means of combined quantum-classical molecular (QM/MM) dynamics simulations, we investigated the structural properties and the vibrational spectra in aqueous solution of four possible intermediate species of the oxidation ...
A silicon laboratory: chemistry without chemicalsUn laboratorio de silicio: química sin reactivos
(Pontificia Universidad Católica del Perú, 2013)
Unveiling the tartrazine binding mode with ds–DNA by UV–visible spectroscopy, electrochemical, and QM/MM methods
(2023-05)
Here, we studied the interaction between the food colorant tartrazine (TZ) and double stranded DNA (dsDNA), using spectroscopic, electrochemical, and computational methods such as QM/MM combined with TD-DFT. Despite the ...
Understanding the Covalent binding of Clavulanate against beta-lactamases (TEM-1 and KPC-2) with QM/ MM methods.
(2017)
β-lactamases are a primary cause of bacterial resistance to β-lactam antibiotics for many important human pathogens
(particularly Gram-negative bacteria) (Hermann, Pradon, Harvey, & Mulholland, 2009). Inhibitors of ...
Understanding the covalent inhibition of Clavulanate against beta-lactamases (TEM-1 and KPC-2) with QM/MM screening methods
(2017)
important human pathogens (particularly Gram-negative bacteria) [1]. Inhibitors of β-lactamase
have been implemented as a dual therapy with antibiotics, but there are only four inhibitors
clinically approved and resistance ...
A quantum-mechanics molecular-mechanics scheme for extended systems
(IOP Publishing, 2016-06)
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In ...
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework
(American Institute of Physics, 2014-04)
This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics ...
QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water
(American Chemical Society, 2007)
Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method
(AMER CHEMICAL SOCWASHINGTON, 2012)
There is a continuous search for theoretical methods that are able to describe the effects of the liquid environment on molecular systems. Different methods emphasize different aspects, and the treatment of both the local ...
Reactivation of VX-inhibited human acetylcholinesterase by deprotonated pralidoxime. a complementary quantum mechanical study
(Multidisciplinary Digital Publishing Institute, 2020)