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Analytical Algorithm for Molecular Modeling
Journal of Chemical Information and Modeling, 2007A molecular modeling procedure, based on internal coordinates and strictly analytical even in the most intricated cases, is described. Internal coordinates, always nonredundant, become mutually independent and can be varied without constraints. Structural refinement from diffraction data (Least-square method, LS) can be done using the classical Gauss ...
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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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A Molecular Model for Muscle Contraction
Acta Crystallographica Section A Foundations of Crystallography, 1998The molecular mechanism of muscle contraction has been elucidated by a combination of electron microscopy, biochemistry and X-ray diffraction from fibres and crystals. Protein crystallography provided the essential molecular anatomy for understanding this problem. Synchrotron radiation has played a crucial role.
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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 ...
Alfred D, French, Glenn P, Johnson
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Model Studies in Molecular Recognition
Science, 1987Recognition at the molecular level is a fundamental characteristic of biochemical systems. Recent models developed in bioorganic chemistry have revealed the importance of complementarity in size, shape, and functional groups in molecular recognition.
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Modeling and Simulation in Molecular Pharmacology
1998A stochastic simulation program of drug-receptor interaction is presented. The user can select a set of conditions concerning the processes of response release (type of cellular response, drug distribution and metabolism etc.) and the program plots a family of dose-response curves.
George I. Mihalas +3 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: 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 ...
Vikas Tomar +4 more
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Molecular Modelling for Reactor Design
Annual Review of Chemical and Biomolecular Engineering, 2018Chemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented.
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