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Published in 2020 at "International Journal for Numerical Methods in Engineering"
DOI: 10.1002/nme.6284
Abstract: In this work, two well‐known approaches for mixed finite elements are combined to render three novel classes of elements. First, the widely used enhanced assumed strain (EAS) method is considered. Its key idea is to…
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Keywords:
polyconvex strain;
energy functions;
enhanced assumed;
strain ... See more keywords
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Published in 2021 at "International Journal of Mechanical Sciences"
DOI: 10.1016/j.ijmecsci.2021.106287
Abstract: Abstract The large bending of beams made with complex materials finds application in many emerging fields. To describe the nonlinear behavior of these complex materials such as rubbers, polymers and biological tissues, stored energy functions…
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Keywords:
functions polynomial;
energy functions;
bending beams;
stored energy ... See more keywords
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Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01123
Abstract: The interactions of amino acid side-chains confer diverse energetic contributions and physical properties to a protein's stability and function. Various computational tools estimate the effect of changing a given amino acid on the protein's stability…
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Keywords:
protein stability;
energy functions;
amino acid;
aqueous ionic ... See more keywords
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Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00645
Abstract: We present a generalization of the many-body energy (MB-nrg) theoretical/computational framework that enables the development of data-driven potential energy functions (PEFs) for generic covalently bonded molecules, with arbitrary quantum mechanical accuracy. The "nearsightedness of electronic…
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Keywords:
many body;
energy functions;
potential energy;
energy ... See more keywords
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Published in 2019 at "BMC Bioinformatics"
DOI: 10.1186/s12859-019-2652-5
Abstract: BackgroundThe ab initio approaches to protein structure prediction usually employ the Monte Carlo technique to search the structural conformation that has the lowest energy. However, the widely-used energy functions are usually ineffective for conformation search.…
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Keywords:
structure;
attraction basin;
energy functions;
energy ... See more keywords