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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 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 and Molecular Graphics of Sorbates in Molecular Sieves
1993This contribution demonstrates the usefulness of molecular graphics, molecular mechanics, and molecular dynamics in the study of the structural, thermodynamic, and transport properties of different sorbates within various molecular sieves. Five significant applications to zeolite chemistry are reviewed.
Vercauteren, Daniel +5 more
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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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Molecular imaging in oncology: Current impact and future directions
Ca-A Cancer Journal for Clinicians, 2022Steven P Rowe, Martin G Pomper
exaly