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Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Generation of 3 D coordinates Computational tools for geometry optimizations Conformational analysis Determination of molecular interaction potentials Pharmacophore identification The use of data bases Introduction to protein modeling Knowledge-based protein modeling Optimization procedures - model refinement - molecular dynamics
Generation of 3 D coordinates Computational tools for geometry optimizations Conformational analysis Determination of molecular interaction potentials Pharmacophore identification The use of data bases Introduction to protein modeling Knowledge-based protein modeling Optimization procedures - model refinement - molecular dynamics
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