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Proteins: Dynamics and Function
1988The focus in my paper changes from the genes to gene products, which are proteins. I will describe some of the results of theoretical methods that are used to understand the functioning of these gene products. Since there is no plan for a “human protein consortium,” I will restrict myself to describing what has been going on in this area.
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Dynamics and dynamical transitions in proteins
2014Neutron scattering experiments and molecular dynamics simulations are the most effective tools to explore the dynamics of hydrogen in proteins. The mean square displacement (MSD) of hydrogen (H ) in proteins has been extensively measured using neutron scattering and calculated using molecular dynamics simulations.
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Protein dynamics of a β-sheet protein
European Biophysics Journal, 2009Rhodnius prolixus Nitrophorin 4 (abbreviated NP4) is an almost pure beta-sheet heme protein. Its dynamics is investigated by X-ray structure determination at eight different temperatures from 122 to 304 K and by means of Mössbauer spectroscopy. A comparison of this beta-sheet protein with the pure alpha-helical protein myoglobin (abbreviated Mbmet) is ...
Marius, Schmidt +3 more
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Druggability of Dynamic Protein-protein Interfaces
Current Pharmaceutical Design, 2012The conformational flexibility of protein targets is being increasingly recognized in the drug discovery and design processes. When working on a particular disease-related biochemical pathway, it is of crucial importance to carefully select druggable protein binding pockets among all those cavities that may appear transiently or permanently on the ...
Ozlem, Ulucan +2 more
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Applications of Molecular Dynamics Simulation in Protein Study
Membranes, 2022Siddharth Sinha +2 more
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