AP0627 - Theoretical and Computational Methods

What will I learn on this module?

This module builds on your knowledge gained in earlier modules from across the subject area and demonstrates how computational and calculated approaches and techniques can be used to probe theoretical models in chemistry and be used to aid experimental design and the interrogation of their outcomes.
This module will provide you with a solid background and practical skills in the most advanced theoretical and computational methods in chemistry. You will learn the complex concepts of Quantum Chemistry and Electronic Structure Methods such as ab inito Hartree-Fock based methods and Density Functional Theory. You will gain practical computational skills to optimize molecular structures, localize transition states, calculate electronic, vibrational and NMR spectra, and how to analyse the reaction mechanisms of chemical reactions using sophisticated computational approaches. You will gain practical skills to use Gaussian09W program for electronic structure calculations. You will also gain a solid understanding in the Molecular Mechanics and Molecular Dynamics methods which utilize classical physics laws and are much faster and applicable for treating very large molecules such as solvated proteins or embedded proteins on the membrane surface.
You will understand the underlying theory and will gain excellent practical skills to run simulations using the Gromacs code for molecular dynamics. In addition you will learn how to dock structures of protein-ligand (inhibitor) complexes and you will gain practical skills in molecular docking using Autodock code. You will also gain training in advanced computational statistics and molecular statistics methods that are applicable across chemistry as an aid to experiment design and outcome interrogation.

How will I learn on this module?

You will learn through a combination of lectures, computer workshops and group seminars. You will also learn independently through external reading, research and practise. The computer classes will aim to provide you with understanding and skills in a selection of the most advanced practical computational and statistical chemistry software programs and provide you with the opportunity for independent thinking and problem solving. The seminars will help you to internalize deeper the fundamental concepts from the lectures using examples and group discussions.
The module will be assessed as a combination of computer experiment reports and formal oral examination.

How will I be supported academically on this module?

You will be supported by broad range of teaching materials and tutorials available in the module’s site in eLearning Portal (eLP) site. The tutors will be available for consultations face to face, by email and telephone. You will be provided materials for independent learning and practical guides to work with computer programs. Software packages used in the module will be able to be accessed through the Department’s specialist IT labs on a casual basis.

What will I be expected to read on this module?

All modules at Northumbria include a range of reading materials that students are expected to engage with. The reading list for this module can be found at: http://readinglists.northumbria.ac.uk
(Reading List service online guide for academic staff this containing contact details for the Reading List team – http://library.northumbria.ac.uk/readinglists)

What will I be expected to achieve?

Knowledge & Understanding:
1. A deep understanding of the concepts of quantum chemistry and electronic structural theory and its application to computational molecular mechanics, dynamics, and QM/MM.
2. Ability to choose and critically appraise appropriate computer based methods for calculations, simulations and statistical analysis.
Intellectual / Professional skills & abilities:
3. Analytical, critical and strategic thinking through complex problem solving using computational approaches and the
Personal Values Attributes (Global / Cultural awareness, Ethics, Curiosity) (PVA):
4. You will theoretical and computational methods in industrial and research-based chemistry applications and use your curiosity to help design experiments and interrogate their outcomes.

How will I be assessed?

Component 1: 50% Computer Experiment Reports
The assessment aims to reflect your practical skills on computational chemistry methods and your ability to critically apply them and assess their performance. This component assesses MLOs 2, 3, 4.
Feedback on these will be via ESAF.
Component 2: 50% Viva voce style oral exam (~30 mins, with a pair of assessors)
The aim of this assessment is to assess the depth and critical understanding in the theoretical concepts and to evaluate your analytical thinking about them. This component primarily assesses MLO1.
Feedback on this will be during the examination and by reflective discussion with assessors shortly thereafter.





Module abstract

Theoretical and Computational Chemistry and its applications in life sciences, drug design and materials has grown in importance exponentially in recent years. The number of publications implementing computational chemistry increases significantly every year and the number of companies hosting their own computational modelling teams have increased commensurately over the last few years. This cutting-edge technology driven module will provide you with a solid background in theoretical/computational chemistry and then equip you with the high-level practical skills to carry out computational and modelling studies using the most advanced computational chemistry and statistical packages found in both academic and industry chemistry research sectors. Successful completion of the module will boost your employment and further study opportunities at academic institutions or in an industrial research and development team.

Course info

UCAS Code F110

Credits 20

Level of Study Undergraduate

Mode of Study 3 years full-time or 4 years full-time with a placement (sandwich)/study abroad

Department Applied Sciences

Location City Campus, Northumbria University

City Newcastle

Start September 2024 or September 2025

Fee Information

Module Information

All information is accurate at the time of sharing.

Full time Courses starting in 2023 are primarily delivered via on-campus face to face learning but may include elements of online learning. We continue to monitor government and local authority guidance in relation to Covid-19 and we are ready and able to flex accordingly to ensure the health and safety of our students and staff.

Contact time is subject to increase or decrease in line with additional restrictions imposed by the government or the University in the interest of maintaining the health and safety and wellbeing of students, staff, and visitors, potentially to a full online offer, should further restrictions be deemed necessary in future. Our online activity will be delivered through Blackboard Ultra, enabling collaboration, connection and engagement with materials and people.


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