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This page combines publications related to two different topics.

Computable Structures and Molecular Conformation

Science topic

Computable Structures

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Computable Structures ResearchGate LogoMolecular Conformation
Science topic

Molecular Conformation

A topic description is not currently available.

Publications related to Computable Structures AND Molecular Conformation (5)
Book
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Preface "And yet it moves"-This phrase, attributed to Galileo Galilei, emphasizes the critical importance of defining matter with its movement over time for understanding a system. Advances in experimental and computational structural methods are increasingly making transformative improvements in defining and predicting biological mechanisms. At th...
Article
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We introduce the Nucleome Data Bank (NDB), a web-based platform to simulate and analyze the three-dimensional (3D) organization of genomes. The NDB enables physics-based simulation of chromo-somal structural dynamics through the MEGABASE + MiChroM computational pipeline. The input of the pipeline consists of epigenetic information sourced from the...
Article
Full-text available
Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polarizations for different polar crystal structures, a...
Article
Full-text available
Determining the three-dimensional structure of proteins is crucial to efficient drug design and understanding biological processes. One successful method for computing the molecule’s shape relies on inter-atomic distance bounds provided by Nuclear Magnetic Resonance spectroscopy. The accuracy of computed structures as well as the time required to o...
Conference Paper
Full-text available
Determining the three-dimensional structure of proteins is crucial to efficient drug design and understanding biological processes. One successful method for computing the molecule’s shape relies on the inter-atomic distance bounds provided by the Nucleo-Magnetic Resonance (NMR) spectroscopy. The accuracy of computed structures as well as the time...