Recent Submissions

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  Monte Carlo Techniques for Drug Design: The Success Case of PELE 

  Gilabert, Joan F.; Lecina, Daniel; Estrada, Jorge; Guallar, Victor (Wiley, 2018-12-21)
  Part of book or chapter of book
  Open Access

  This chapter summarizes the most representative software packages that readily allow running Monte Carlo (MC) simulations in relevant scenarios for drug design. It explores in detail the Protein Energy Landscape Exploration ...
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  Metadata to Describe Genomic Information 

  Delgado, Jaime; Naro, Daniel; Llorente, Silvia; Gelpí, Josep Lluís; Royo, Romina (IOS Press, 2018)
  Part of book or chapter of book
  Open Access

  Interoperable metadata is key for the management of genomic information. We propose a flexible approach that we contribute to the standardization by ISO/IEC of a new format for efficient and secure compressed storage and ...
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  Structural Prediction of Protein–Protein Interactions by Docking: Application to Biomedical Problems 

  Barradas-Bautista, Didier; Rosell, Mireia; Pallara, Chiara; Fernández-Recio, Juan (Academic Press, 2018)
  Part of book or chapter of book
  Open Access

  A huge amount of genetic information is available thanks to the recent advances in sequencing technologies and the larger computational capabilities, but the interpretation of such genetic data at phenotypic level remains ...
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  Molecular Modeling in Enzyme Design, Toward In Silico Guided Directed Evolution 

  Monza, Emanuele; Acebes, Sandra; Lucas, Fátima; Guallar, Victor (Springer, 2017-02-15)
  Part of book or chapter of book
  Open Access

  Directed evolution (DE) creates diversity in subsequent rounds of mutagenesis in the quest of increased protein stability, substrate binding, and catalysis. Although this technique does not require any structural/mechanistic ...