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Protein Folding and Drug Design
One of the great unsolved problems of science and also of physics is the prediction of the three dimensional structure of a protein from its amino acid sequence. It may be stated that the deep connection existing between physics and protein folding is not so much, or in any case not only, through physical methods, but through physical concepts.
Machine Learning in Biomolecular Simulations
Machine learning methods such as neural networks, non-linear dimensionality reduction techniques, random forests and others meet in this research topic with biomolecular simulations. The authors of eight articles applied these methods to analyze simulation results, accelerate simulations or to make molecular mechanics force fields more accurate.
A Journey Through 50 Years of Structural Bioinformatics in Memoriam of Cyrus Chothia
The cover image for this Research Topic was designed by Claire Marks.
Molecular Dynamics and Machine Learning in Drug Discovery
Dr. Sergio Decherchi and Dr. Andrea Cavalli are co-founders of BiKi Technologies s.r.l. - a company that commercializes a Molecular Dynamics-based software suite for drug discovery. All other Topic Editors declare no competing interests with regards to the Research Topic subject.
Paramagnetism in Experimental Biomolecular NMR
Paramagnetic NMR is a growing technique that represents an increasingly important tool for the investigation of biomolecules. This book presents an update and overview of the paramagnetic NMR phenomena and effects as well as guidelines for practical implementation of state-of-the-art experiments. All experiments are supported by a solid theoretical foundation. Areas mentioned are the development of solid state NMR, the use of paramagnetic tags providing information on the structure and mobility of the investigated systems, and dynamic nuclear polarization to increase sensitivity. Compiled by experts in the field, this book has international appeal for researchers as well as students interested in magnetic resonance and structural biology who require experimental support and accessible information.
Multiscale Modeling From Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations
This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
