Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …
for the computational study of enzymatic reaction mechanisms, by separating the problem …
Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
KP Kepp - Coordination Chemistry Reviews, 2013 - Elsevier
Density functional theory (DFT) is today the unchallenged tool for routinely obtaining
molecular information on chemical stability, reactivity, and electronic structure across the …
molecular information on chemical stability, reactivity, and electronic structure across the …
High-entropy halide perovskite single crystals stabilized by mild chemistry
Although high-entropy materials are excellent candidates for a range of functional materials,
their formation traditionally requires high-temperature synthetic procedures of over 1,000° C …
their formation traditionally requires high-temperature synthetic procedures of over 1,000° C …
Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide
V Butera - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The application of density functional theory (DFT) methods in catalysis has been fast
growing in the last decades thanks to both the availability of more powerful high computing …
growing in the last decades thanks to both the availability of more powerful high computing …
Modelling enzymatic mechanisms with QM/MM approaches: current status and future challenges
RP Magalhães, HS Fernandes… - Israel Journal of …, 2020 - Wiley Online Library
Quantum mechanics/molecular mechanics (QM/MM) methods are presently a well‐
established alternative for the study of enzymatic reaction mechanisms. They enable the …
established alternative for the study of enzymatic reaction mechanisms. They enable the …
Mechanism of the living lactide polymerization mediated by robust zinc guanidine complexes
J Börner, I dos Santos Vieira, A Pawlis… - … A European Journal, 2011 - Wiley Online Library
Zinc bis (chelate) guanidine complexes promote living lactide polymerization at elevated
temperatures. By means of kinetic and spectroscopic analyses the mechanism has been …
temperatures. By means of kinetic and spectroscopic analyses the mechanism has been …
Density functional dependence of molecular geometries in lanthanide (III) complexes relevant to bioanalytical and biomedical applications
A Roca-Sabio, M Regueiro-Figueroa… - Computational and …, 2012 - Elsevier
A set of 15 lanthanide-containing model systems was used to evaluate the performance of
15 commonly available density functionals (SVWN, SPL, BLYP, G96LYP, mPWLYP, B3LYP …
15 commonly available density functionals (SVWN, SPL, BLYP, G96LYP, mPWLYP, B3LYP …
Applications of density functional theory (DFT) to investigate the structural, spectroscopic and magnetic properties of lanthanide (III) complexes
C Platas-Iglesias, A Roca-Sabio… - Current Inorganic …, 2011 - ingentaconnect.com
Density functional theory (DFT) has become a general tool to investigate the structure and
properties of complicated inorganic molecules, such as lanthanide (III) coordination …
properties of complicated inorganic molecules, such as lanthanide (III) coordination …
Parameters for molecular dynamics simulations of manganese-containing metalloproteins
A set of geometrical parameters has been determined for single manganese metalloproteins
for the AMBER force field, and ultimately to other force fields with a similar philosophy …
for the AMBER force field, and ultimately to other force fields with a similar philosophy …
Theoretical studies of Zn2+ complexes with alkyl xanthate ligands: a thermochemical, electronic energy decomposition, and natural bond orbital analysis
DB de Miranda, S Quintal, GB Ferreira - Journal of Molecular Modeling, 2023 - Springer
Context Xanthates are organic compounds that present great interest for coordination
chemistry, because they can bond in different ways to the metal ion. Thus, these compounds …
chemistry, because they can bond in different ways to the metal ion. Thus, these compounds …