منابع مشابه
Software News and Updates A Toolkit to Assist ONIOM Calculations
A general procedure for quantum mechanics and molecular mechanics (QM/MM) studies on biochemical systems is outlined, and a collection of PERL scripts to facilitate ONIOM-type QM/MM calculations is described. This toolkit is designed to assist in the different stages of an ONIOM QM/MM study of biomolecules, including input file preparation and checking, job monitoring, production calculations, ...
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This paper describes a resource-rich toolkit that assists EFL writers take a discoverybased approach to writing accurate and fluent English. The system helps learners identify lexico-grammatical errors by matching patterns gleaned from a very large corpus of learners’ texts. Users are guided to appropriate language patterns as they write and revise through online declarative and procedural reso...
متن کاملLink atom bond length effect in ONIOM excited state calculations.
We investigate how the choice of the link atom bond length affects an electronic transition energy calculation with the so-called our own N-layer integrated molecular orbital molecular mechanics (ONIOM) hybrid method. This follows our previous paper [M. Caricato et al., J. Chem. Phys. 131, 134105 (2009)], where we showed that ONIOM is able to accurately approximate electronic transition energie...
متن کاملUnderstanding cross-boundary events in ONIOM QM: QM' calculations
QM:QM' models, where QM' is a fast molecular orbital method, offers advantages over standard quantum mechanics: molecular mechanics (QM:MM) models, especially in the description of charge transfer and mutual polarization between layers. The ONIOM QM:QM' scheme also allows for reactions across the layer boundary, but the understanding of these events is limited. To explain the factors that affec...
متن کاملA Thermodynamic Study of the Interactions between Acetamide Derivatives and PCA-PEG-PCA Copolymers: ONIOM Calculations
To improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. A two-layered ONIOM Becke3- LYP: UFF calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the PCA-PEG-PCA copolymers. The Interaction enthalpies and the Gibbs free energies between acetamide ...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2010
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.21524