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Chemistry with molecular modelling

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What is Molecular modelling?

Molecular modelling is the use of computer modelling to understand and explore chemistry. Advancements in molecular modelling have lead to an explosive growth in a range of applications. This course focuses on modelling the structure and reactivity of molecules and solids including:

  • The simulation of the structure and properties of materials and nano-materials, including oxides, semiconductors and catalysts
  • The modelling of how electrons are arranged in materials and how they behave during chemical reactions
  • Modelling organic and bio-organic molecules, including DNA, proteins, drug molecules and computational drug design
  • The theory behind different approaches to modelling

Is this the right course for you?

The programme will suit you well if you would like to obtain a chemistry degree but are also interested in learning to use the computational technique of molecular modelling to understand and solve chemical problems in a range of areas such as drug design and materials chemistry.

Course overview

The course is based on the Chemistry degree. Core components of the Chemistry degree are taken along with special molecular modelling modules, practical work and project work.

The Freshman years

You will study the same foundation courses in chemistry and mathematics and one of biology or physics as students in the science course - TR071. However, some of the experimental chemistry laboratory class time is spent in computer laboratories. Special lectures are given to introduce the concepts of molecular modelling and to highlight applications.

The Sophister years

In the third and fourth years you will take core modules in chemistry with additional modules in molecular modelling to include general molecular modelling, quantum mechanics, modelling protein structure, drug design, molecular dynamics, and modelling in solid-state materials chemistry.

In the Junior Sophister (third) year, about half of your laboratory class time will be spent in computer laboratories performing computational experiments using molecular modelling.

As a Senior Sophister (fourth-year) student you will undertake a computational project, typically from late September to mid-December. This may be done in Trinity or in an academic or research laboratory abroad.

Assessment

You will be assessed by a combination of continuous assessment and end-of-year examinations.

Study abroad

The School of Chemistry has exchange agreements with a large number of other universities where students may carry out their final-year research projects. Centres where students have completed their research projects in recent years include Vienna, Berlin, Madrid, Toulouse and Utrecht in Europe and McGill and Duke universities in North America.

Career opportunities

The degree is fundamentally chemistry-based and so the opportunities available to regular chemistry graduates remain open (see TR071 - Chemistry). In addition the specially developed computational skills make graduates an attractive prospect for employers both within computing environments and in other professions. Career opportunities range from teaching and research to working in the chemical and pharmaceutical industries, one of the largest and fastest-growing sectors of the Irish economy. Chemists also fits comfortably into management and business. Examples of industries where people are employed directly in scientific computing include: pharmaceutical (computational drug design), chemical (developing catalysts), materials chemistry (semi-conductors/magnetic materials), financial services and meteorology.

Further information

Contact: Prof. Graeme Watson
E-mail: watsong@tcd.ie
Tel: +353 1 896 1357
www.tcd.ie/Chemistry/undergraduate/molecular-modelling

Specific Entry Requirements

Leaving CertificateHC3 Mathematics
HC3 In one of: physics, chemistry, physics/chemistry or biology
Advanced GCE (A-Level)Grade C Mathematics
Grade C In one of: physics, chemistry, or biology
Other EU examination systemsSee www.tcd.ie/Admissions/undergraduate/requirements/matriculation/other/

This course is funded by the Irish government under the National Development Plan 2007-2013 and aided by the European Social Fund (ESF) under the Human Capital Investment Operational Programme 2007-2013.

Graduate profile

Dr. Aron Walsh

Ph.D., School of Chemistry, Trinity College Dublin

Currently: Marie Curie Research Fellow, University College London

I chose this course out of my childhood love for chemistry sets and Nintendo, and didn't really know what to expect. The degree allowed me to develop skills in chemistry, physics, mathematics and computer science, but it was not until a final year research project, that I realised the power (and fun) of computer modelling of chemical systems. This experience drove me to accept a Ph.D. position in the group of Professor Graeme Watson, and I spent three years studying the electronic structure properties of post-transition metal oxides. During this time, I had the opportunity to use some of the largest supercomputers in the world, publish research papers based on my simulations, and most excitingly, to see an experimental group from Oxford University verify my predictions! After graduating, I moved to Denver, Colorado to work for the U.S. Department of Energy on the development of new materials for converting sunlight into electricity. In 2009, I was awarded a research fellowship from the European Union to move to University College London, and continue my research on energy materials and processes. I have had the opportunity to present my research around the globe, everywhere from Hawaii to Seoul, and I currently hold a visiting fellowship to Fudan University, Shanghai. The goals of science are universal, and pursuing a career in science has allowed me to experience a world I never knew existed.

 

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