Coarse-Graining of Condensed Phase and Biomolecular Systems

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NSF Award Search: Award# - CAREER: Holistic Approach to the Study of Protein Mechanisms

They can bind to specific small metabolites and modify gene expression within a self-regulated process. Although a recent discovery [12], they have been found to occur frequently in nature such as in bacteria or fungi and are important drug targets for antibiotics [13]. We explore the co-transcriptional folding of riboswitches in coarse-grained MD simulations.


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Crucial questions include: Is there a common hierarchy of folding for riboswitches and how does the binding to a partner affect it? What is the free-energy landscape of this process, what are the barriers, and what conformational transitions occur? After transcription, riboswitches have a limited time frame for their genetic self-regulation.

Coarse-Graining of Condensed Phase and Biomolecular Systems

Is this genetic control kinetically or thermodynamically? Moreover, riboswitches are antibiotic target sites: How does the interaction between riboswitch and metabolite differ from the interaction with antibiotics? Research Overview Proteins and structural RNA have evolved while reconciling three main competing constraints, i. Protein Folding and Coarse-Grained Simulations Anfinsen's hypothesis of a protein's native state occupying the global free-energy minimum has stirred many efforts to better understand the details of protein folding [1].

Integrating Experimental and Genomic Information into Molecular Simulations Experimentally, complete structural characterization of biomolecular systems is a challenging task. Multiscale Simulations Techniques Simulations of biological macromolecules often struggle with reaching sufficiently long times. Most VitalSource eBooks are available in a reflowable EPUB format which allows you to resize text to suit you and enables other accessibility features.

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Coarse-grained and multiscale modeling of proteins [review paper presentation]

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Summary Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems.

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Voth is the Haig P. He received a Ph. He is the author or co-author of more peer-reviewed scientific articles that have been cited more than 40, times with a current h-index of He has mentored more than postdoctoral fellows and graduate students.

Professor Voth is a leader in the development and application of theoretical and computational methods to study problems involving the structure and dynamics of complex condensed phase systems, including proteins, membranes, liquids, and materials. This method is multiscale, meaning it describes complex condensed phase and biomolecular systems from the molecular scale to the mesoscale and ultimately to the macroscopic scale.

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He also studies the exotic behavior of room-temperature ionic liquids and other complex materials such a nanoparticle self-assembly, polymer electrolyte membranes for fuel cells, and electrode-electrolyte interfaces in energy storage devices.