Extension of the enhanced assumed strain method based on the structure of polyconvex strain‐energy functions
Sign Up to like & getrecommendations! 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… read more here.
Keywords: polyconvex strain; energy functions; enhanced assumed; strain ... See more keywords
Large nonuniform bending of beams with compressible stored energy functions of polynomial-type
Sign Up to like & getrecommendations! 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… read more here.
Keywords: functions polynomial; energy functions; bending beams; stored energy ... See more keywords
Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions
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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… read more here.
Keywords: protein stability; energy functions; amino acid; aqueous ionic ... See more keywords
Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application.
Sign Up to like & getrecommendations! 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… read more here.
Keywords: many body; energy functions; potential energy; energy ... See more keywords
Constructing effective energy functions for protein structure prediction through broadening attraction-basin and reverse Monte Carlo sampling
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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.… read more here.
Keywords: structure; attraction basin; energy functions; energy ... See more keywords