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By Tatyana Karabencheva-Christova

ISBN-10: 0128000139

ISBN-13: 9780128000137

Published regularly considering the fact that 1944, the Advances in Protein Chemistry and Structural Biology sequence is the fundamental source for protein chemists. every one quantity brings forth new information regarding protocols and research of proteins. each one thematically equipped quantity is visitor edited by means of top specialists in a wide diversity of protein-related topics.

  • Describes advances in biomolecular modelling and simulations
  • Chapters are written via gurus of their field
  • Targeted to a large viewers of researchers, experts, and students
  • The details supplied within the quantity is easily supported via a few top of the range illustrations, figures, and tables

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Medina-Franco, J. , Marı´n, R. , Giulianotti, M. , et al. (2009). Characterization of activity landscapes using 2D and 3D similarity methods: Consensus activity cliffs. Journal of Chemical Information and Modeling, 49, 477–491. Medina-Franco, J. , Giulianotti, M. , Houghten, R. , & Pinilla, C. (2008). Visualization of the chemical space in drug discovery. Current Computer-Aided Drug Design, 4, 322–333. Medina-Franco, J. , & Meurice, N. (2014). Balancing novelty with confined chemical space in modern drug discovery.

In an excellent review, Garcia-Garcia et al. , 2012). Protein–protein binding interfaces are characterized by the presence of “hot spots,” that is, residues that provide a large fraction of the binding free energy. Using experimental approaches such as alanine scanning is known that residues frequently found in hot spots are tryptophan, arginine, and tyrosine. Tyrosine, phenylalanine, tryptofan, and leucine are considered as typical “anchor residues,” that is, residues with large buried area whose presence should reveal druggable pockets (small-molecule binding pockets) at the interface of protein–protein complex (Falchi, Caporuscio, & Recanatini, 2014).

Medina-Franco, J. L. (2012). Data mining of protein-binding profiling data identifies structural modifications that distinguish selective and promiscuous compounds. Journal of Chemical Information and Modeling, 52, 2454–2461. , Kim, J. , Robertson, K. , & Medina-Franco, J. L. (2012). Molecular modeling of inhibitors of human DNA methyltransferase with a crystal structure: Discovery of a novel DNMT1 inhibitor. Advances in Protein Chemistry and Structural Biology, 87, 219–247. , & Medina-Franco, J.

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Biomolecular modelling and simulations by Tatyana Karabencheva-Christova

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