TY  - BOOK
AU  - Librando,V.
AU  - Gullotto,D.
AU  - Minniti,Z.
TI  - Automated molecular library generation of proteic fragments by virtual proteolysis for molecular modelling studies
KW  - MOLECULAR LIBRARY GENERATION
KW  - MOLECULAR MODELLING
KW  - CLOSED LOOPS
KW  - VIRTUAL PROTEOLYSIS
KW  - SCREENING AND FRAGMENTATION
KW  - LEADING PROTEINS
KW  - TARGET AMINO ACIDS
KW  - HYDROPHOBIC PROFILE
KW  - SECONDARY STRUCTURE
KW  - SEQUENCE COMPARISON
KW  - FOLDING PATHWAY
KW  - PDB FILES
KW  - NDO
KW  - RI LACCASE
KW  - 3D STRUCTURES DETECTION
KW  - PROTEIN DESIGN
KW  - LABORATORY PROCEDURES
KW  - OIL BIOREMEDATION
N2  - This paper presents a computer aided design method useful for simulation of a set of proteolytic cleavages upon target proteins obtained from the Brookhaven Data Bank. The method was developed by using algorithms that are able to interface themselves with other software environments, in order to assist computer analyses in the molecular modelling field, and allowing the generation of molecular libraries containing protein fragments produced by simulated proteolysis. These libraries include structures that differ for several amino acid deletions upon specified regions of the primary sequence. Target residues chosen for the simulation are compatible with enzymatic proteolysis methods used in conventional laboratory procedures. Furthermore, algorithms were able to identify a set of chemical-physical properties of the starting proteins, leading the simulation to find out the most suitable residues for proteolysis. The goal of these strategies is to generate fragments that are leaded to maintain the native-like condition of starting molecules, avoiding loss of conformational characteristics of the original tertiary structure. Proteins chosen for generating proteolytic libraries were represented by naphthalene 1,2 dioxygenase and Rigidoporus lignosus laccase
UR  - https://drive.google.com/file/d/1AavRHYQv2VPkopwPycqPx8x9Z7YsJ_eH/view?usp=drivesdk
ER  -