Molecular Modelling and Simulation

Recommended Prerequisites

Structural and Theoretical Chemistry; Computational Chemistry. 

Teaching Methods

The lectures support the student´s learning on solid foundations of Molecular Modelling and Simulation. The TP classes are carried on with active involvement of the students in the computational resolution of the problems that are provided.  

Learning Outcomes

Ability to apply Molecular Modelling tools to relevant systems in Chemistry and Biochemistry.  

Work Placement(s)

No

Syllabus

Computational Chemistry (reviews): Ab initio, DFT and semi-empirical  calculations. Molecular Mechanics and Molecular Dynamics; Monte Carlo techniques. Potential energy surfaces and conformational analysis. Calculating heats of reaction and other thermodynamic properties. Calculation of spectroscopic properties. Analysis of the performance of different methods of molecular modeling to simulate various chemical systems and predicting their properties.

Projects for the application of the previous methods to concrete systems. Oral presentation and discussion of joint strategies and evaluation of results.   

Head Lecturer(s)

Jorge Manuel Campos Marques

Assessment Methods

Assessment
Laboratory work or Field work: 10.0%
Exam: 40.0%
Project: 50.0%

Bibliography

 A. Leach, “Molecular Modelling: Principles and Applications”.

- C.J. Cramer, “Essentials of Computational Chemistry: Theories and Models”.

- F. Jensen, “Introduction to Computational Chemistry”.

- D. Young, “Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems”.