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QM/MM

Accuracy of buffered force QM/MM simulations of silica

Accuracy of buffered force QM/MM simulations of silica

... of QM geometry optimization simulations for increasing lengths of the constrained .../ MM calcula- tions with a QM region larger than 100 atoms are necessary to reproduce the force evolution on the ...

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Density functional theory and QM/MM illustration of the behavior of B23N23 nano-cone: EPR & NMR investigation

Density functional theory and QM/MM illustration of the behavior of B23N23 nano-cone: EPR & NMR investigation

... and QM/MM calculations of NMR chemical shift values of  iso ,  aniso , ,  and · parameters of with GIAO and CSGT approximations of B23N23 have been ...

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V 51 NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases

V 51 NMR chemical shifts calculated from QM/MM models of peroxo forms of vanadium haloperoxidases

... instance, QM/MM optimization of p-VCPO-D12 and p-VCPO-D14 resulted in partial detachment of the hydroperoxy ligand, which rearranged from the side-on η 2 coordination to an essentially end-on η 1 ...

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QM/MM methods for crystalline defects  Part 2 : Consistent energy and force mixing

QM/MM methods for crystalline defects Part 2 : Consistent energy and force mixing

... of QM is limited to systems with hundreds of atoms due to the significant com- putational ...transferable). QM/MM coupling methods promise (near-)QM accuracy at (near-)MM computational ...

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QM/MM methods for crystalline defects  Part 1 : Locality of the tight binding model

QM/MM methods for crystalline defects Part 1 : Locality of the tight binding model

... 4.1. Tight-binding model for point defects. As alluded to in the introduc- tion, our primary aim in understanding the locality of the tight binding model is the construction and rigorous analysis of QM/MM ...

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Reaction mechanism of N-acetylneuraminic acid lyase revealed by a combination of crystallography, QM/MM simulation, and mutagenesis.

Reaction mechanism of N-acetylneuraminic acid lyase revealed by a combination of crystallography, QM/MM simulation, and mutagenesis.

... and QM/MM approach to follow carbon − carbon bond formation catalyzed by NAL, with a view to revealing how substrates are bound and interact with the enzyme and determine the stereochemical outcome of the ...

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Environmental effects in quantum chemistry : QM/MM studies of structures, NMR properties and reactivities in extended systems

Environmental effects in quantum chemistry : QM/MM studies of structures, NMR properties and reactivities in extended systems

... We suggest future computational studies of isopeptide bond formation to utilise molecular dynamics and free energy simulations in a QM/MM scheme. Molecular dynamics simulation should enable one to better ...

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QM/MM & Monte Carlo simulation of single wall nano tube carbon SWNT (15, 15) binding with thymine dimer

QM/MM & Monte Carlo simulation of single wall nano tube carbon SWNT (15, 15) binding with thymine dimer

... In this research, we have studied of thymine dimer binding on the relative energies and dipole moment values and the structural properties of solvent effect (water, methanol and ethanol) surrounding single-walled and ...

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Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions

Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions

... Enzymology has been marked by vigorous debates and controversial proposals about enzyme mechanisms, and about the physical origins of enzyme catalysis. Identifying the chemical mechanisms of enzymes has proved diffi- ...

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Laccase redox potentials: pH dependence and mutants, a QM/MM study

Laccase redox potentials: pH dependence and mutants, a QM/MM study

... QM/MM single point calculations. For each step, the charges of a single pair of neutral acid/Cl - in the point charge field were changed to those of to the corresponding negatively charged carboxylate/no ...

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New insights into the catalytic mechanism of aldose reductase : a QM/MM study

New insights into the catalytic mechanism of aldose reductase : a QM/MM study

... the QM/MM ...for QM/MM calculations. The selected snapshots were then MM minimized to return the system to 0 K using the truncated Newton method 40 implemented in ...second MM ...

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Moving Domain Qm/Mm Methods for Determination of Interactions between Human Estrogen Receptor Alpha and Endocrine Disrupters

Moving Domain Qm/Mm Methods for Determination of Interactions between Human Estrogen Receptor Alpha and Endocrine Disrupters

... screening process of Glide includes three steps; High Throughput Virtual Screening (HTVS), Standard Precision (SP) and Extra precision (XP). In this research, XP docking was implemented. Conformations of compounds are ...

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First Principal and QM/MM Study of Dopamine Adsorption on Single Wall Carbon Nano Tubes and Single Wall Boroan Nitride Nano Tubes

First Principal and QM/MM Study of Dopamine Adsorption on Single Wall Carbon Nano Tubes and Single Wall Boroan Nitride Nano Tubes

... In this study, difference in force field is illustrated by comparing the energy calculated by using force fields, MM+ and OPLS. Also, it has been investigated polar solvent and the temperature effects (between ...

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Flaig, Denis Benjamin
  

(2012):


	Beschreibung dynamischer molekularer Systeme mit effizienten linear-skalierenden QM- und QM/MM-Methoden.


Dissertation, LMU München: Fakultät für Chemie und Pharmazie

Flaig, Denis Benjamin (2012): Beschreibung dynamischer molekularer Systeme mit effizienten linear-skalierenden QM- und QM/MM-Methoden. Dissertation, LMU München: Fakultät für Chemie und Pharmazie

... die MM-Teilladungen (als Vielfahe der absoluten Elek- tronenladung in atomaren Einheiten) und r n ist der Abstand eines QM-Elektrons zu der externen ...

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Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

... In this work, we have used computational chemistry techniques to investigate current problems in biology, medicinal chemistry and materials research. The group also develops novel methods for predicting biological ...

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Nano drug delivery Study of Anticancer Properties on Ginger using QM/MM Methods

Nano drug delivery Study of Anticancer Properties on Ginger using QM/MM Methods

... constituents, consisting of monoterpenes (phellandrene, camphene, cineole, citral, and borneol) and sesquiterpenes (zingiberene, zingiberol, zingiberenol, ß-bisabolene, sesquiphellandren[r] ...

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Development of High Performance Scientific Components for Interoperability of Computing Packages

Development of High Performance Scientific Components for Interoperability of Computing Packages

... between QM and MM regions and to accurately describe the physics of the boundary ...the MM region need to be taken into account in the QM ...both QM and MM regions of tripeptide ...

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Multiscale simulations of critical interfacial failure in carbon nanotube polymer composites

Multiscale simulations of critical interfacial failure in carbon nanotube polymer composites

... accurate QM Hamiltonian with an inexpen- sive classical ...past: QM/ molecular mechan- ics (MM) methods have been used to study crack propaga- tion in a silicon crystal, resulting in an accurate ...

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Adsorption and Diffusion of Gallium Adatoms on the Si(100) 2 × 1 Reconstructed Surface: A Multiconfiguration Self Consistent Field Study Utilizing Molecular Surface Clusters

Adsorption and Diffusion of Gallium Adatoms on the Si(100) 2 × 1 Reconstructed Surface: A Multiconfiguration Self Consistent Field Study Utilizing Molecular Surface Clusters

... with QM alone. SIMOMM ameliorates the edge effects of a QM cluster by embedding it into a much larger cluster that is treated with ...larger MM cluster com- pensates for the edge effects encountered ...

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Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins

Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins

... For cucumber basic protein, there is a better agreement of the computed spectra with exper- iment. The bands arising from the ligand field transitions are reproduced well by the optimised structures from the ...

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