Results 201 to 210 of about 26,891,998 (226)
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The character of molecular modeling
Journal of Computer-Aided Molecular Design, 2011In asking what progress might occur in molecular modeling in the next 25 years it is worth asking what progress has been made in the last twenty-five. In doing so it is hard to be optimistic for the future of the field unless a greater commitment is made to basic science.
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Molecular Modeling: A Review of Nanomechanics Based on Molecular Modeling
2015Nature’s design and engineering of biological material systems have always intrigued researchers for their extraordinary properties and structure–property–function relationships. One aspect of biomaterials science and engineering is to understand the underlying mechanisms, design, and fabrication pathways of such biological materials, which will have ...
Yang Zhang +4 more
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Molecular Modeling of Peptides
2014This article presents a review of the field of molecular modeling of peptides. The main focus is on atomistic modeling with molecular mechanics potentials. The description of peptide conformations and solvation through potentials is discussed.
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Molecular Modeling of Mercury Porosimetry
Adsorption, 2005We present a molecular thermodynamic approach to model mercury porosimetry. A lattice model is used to describe the intrusion/extrusion of mercury into different pore structures. The non-wetting nature of mercury is modeled by setting the wall-fluid interaction of the lattice model to repulsive values.
Porcheron, F, Monson, PA, Thommes, M
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Computerized Molecular Modeling of Carbohydrates
2010Computerized molecular modeling continues to increase in capability and applicability to carbohydrates. This chapter covers nomenclature and conformational aspects of carbohydrates, perhaps of greater use to computational chemists who do not have a strong background in carbohydrates, and its comments on various methods and studies might be of more use ...
Glenn P. Johnson, Alfred D. French
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Molecular Modeling at Plastic Recycling
AIP Conference Proceedings, 2007The possibility to model the new materials from recycled, post industrial polymer rejects by molecular modeling methods was investigated by comparison of the results obtained from the simulation process and the experiments.
Martinelli L. +6 more
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Rationalization of molecular models
1985Publisher Summary This chapter presents two methods by which one can obtain a model of perfect geometry that is an optimal fit to a set of experimental or target coordinates. The first method uses a model of perfect geometry that is adjusted by internal rotation about single valence bonds until the fit is optimal.
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Molecular asphaltene models based on Clar sextet theory
, 2015Asphaltenes, the base components in asphalt used for pavements and roads, are high-molecular-weight polycyclic aromatic hydrocarbons with long aliphatic chains and polar functionalities.
Francisco J. Martín-Martínez +2 more
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