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The linear Schrodinger equation is central to Quantum Chemistry. It
is presented within the context of relativistic Quantum Mechanics
and analysed both in time-dependent and time-independent forms. The
Riccati equation is used to study the one-dimensional Schrodinger
equation.
The authors develop the Schrodinger-Riccati equation as an approach
to determine solutions of the time-independent, linear Schrodinger
equation."
Protein engineering endeavors to design new peptides and proteins
or to change the structural and/or functional characteristics of
existing ones for specific purposes, opening the way for the
development of new drugs. This work develops in a comprehensive way
the theoretical formulation for the methods used in
computer-assisted modeling and predictions, starting from the basic
concepts and proceeding to the more sophisticated methods, such as
Monte Carlo and molecular dynamics. An evaluation of the
approximations inherent to the simulations will allow the reader to
obtain a perspective of the possible deficiencies and difficulties
and approach the task with realistic expectations. Examples from
the authors laboratories, as well as from the literature provide
useful information.
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