Molecular Dynamics as a pattern recognition tool: an automated process detects peptides that preserve the 3D arrangement of Trypsin's Active Site.

Keywords

Chemistry, Solvation, Molecular dynamics, Molecule, Similarity (geometry)

References

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Cited by

• Computational modelling and molecular dynamics simulations of a cyclic peptide mimotope of the CD52 antigen complexed with CAMPATH-1H antibodyAthanassios Stavrakoudis — 2010
• Conformational Studies of the 313-320 and 313-332 Peptide Fragments Derived from the αIIb Subunit of Integrin Receptor with Molecular Dynamics SimulationsAthanassios Stavrakoudis — 2009
• Computational studies on the backbone‐dependent side‐chain orientation induced by the (S,S)‐CXC motifAthanassios Stavrakoudis, Vassilios Tsikaris — 2008
• Molecular Dynamics Simulations of the TSSPSAD Peptide Antigen in Free and Bound with CAMPATH-1H Fab Antibody States: The Importance of the β-Turn ConformationVasileios Tatsis, Ioannis G. Tsoulos, Athanassios Stavrakoudis — 2009
• Quantitative Structure–Activity Relationship Analysis of a Series of Human Renal Organic Anion Transporter InhibitorsYuhui Wei, Lili Xi, Xiaojun Yao — 2012
• Conformational flexibility in designing peptides for immunology: the molecular dynamics approach.Athanassios Stavrakoudis — 2010
• Evaluating data mining algorithms using molecular dynamics trajectoriesVasileios Tatsis, Christos Tjortjis, Panagiotis Tzirakis — 2013
• The Role of Arg157Ser in Improving the Compactness and Stability of ARM LipaseAbu Bakar Salleh — 2012
• Transferases and chiral discriminationN. Nandi — 2011

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