Lecture Notes in Chemistry

2 primary works

Computer Simulations of Protein Structures and Interactions

by Serafin Fraga, J.M.Robert Parker, and Jennifer M. Pocock

Published 18 August 1995

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.

The Schrödinger and Riccati Equations

by Serafin Fraga, Jose M. Garcia de la Vega, and Eric S. Fraga

Published 18 November 1998

The linear Schrödinger 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 Schrödinger equation.
The authors develop the Schrödinger-Riccati equation as an approach to determine solutions of the time-independent, linear Schrödinger equation.