MSc: Molecular Modelling

Engdoc Posgraduate Study

There is a growing need by industry for staff trained in computational molecular sciences. This new one year full-time multidisciplinary MSc will teach simulation tools that are common to a wide range of applications, including catalysis and energy materials, nanotechnology and drug design, and will provide skills that are widely transferable to other fields where modelling and simulation are important, thereby broadening employment prospects.

Programme Structure

The course begins towards the end of September each year and finishes late the following September in time to allow progress to MPhil/PhD degree courses.

The MSc in molecular modelling comprises:

  • Taught Courses 75 credits)
  • Literature Project (15 credits)
  • Research Project (90 credits)

Students attend three core modules and one optional module. The 'Course Unit' tab lists the details on each module.

Students take all of the core units and one of the optional units (each optional unit is worth 15 credits). Course descriptions are shown below.

Compulsory Modules:

Simulation Methods in Materials Chemistry (30 credits)

This is an intensive 30-lecture course taught over five weeks. The course will discuss the background to computer modelling techniques used in materials simulations, including Interatomic Potential-based Methods (Energy Minimisation, Molecular Dynamics, Monte Carlo), Ab initio methods (Hartree Fock, Density Functional Theory) and properties that we can obtain from simulations.

Assessment is by in-course examination.

In tandem with the lecture course, the students will carry out a Simulation Project, which reinforces the taught subjects through hands-on simulations.

Assessment is by coursework and a group poster essay.

The Scientific Literature (15 credits)

The literature project provides you with the opportunity to learn how to use the Scientific Literature, both in the print and electronic database forms, to discover what is known about a particular topic, and write a "state-of-the-art" review.

Computational Research Project (90 credits)

The Research Project Report should detail the research carried out, introducing the topic and its relevance, explaining the methodology and discussing the research findings in relation to the existing literature.


Optional Modules 1 (take one of the following)

Numerical Methods (15 credits)

To (re-) introduce scientific mathematical analysis in a single-course and to inspire the use of mathematical solutions in scientific analysis.

Electronic Structure Methods for Materials Modelling (15 credits)

The course provides a general introduction to the modelling of condensed matter using electronic-structure methods.


Optional Modules 2 (take a minimum of one and a maximum of two)

Researcher Professional Development (15 credits)

The module aims to:

  • Develop participants’ conceptions of what it means to be a professional.
  • Develop participants’ understanding of how professional development occurs.
  • Develop participants’ ability to forward their own professional development.
  • Develop participants’ abilities to learn from experience with planning, action & reflection.

By the end of the component, participants should be able to:

  • Understand the meanings of professionalism and professional development.
  • Know about professional development methods.
  • Know how to plan and manage their own professional development and support others.
  • Critically evaluate professional development needs and progress claimed, in an evidence-based case.

Mastering Entrepreneurship (15 credits)


This course will be of interest to those who are considering creating their own business or who envisage having a role promoting new initiatives within an existing business organisation.

The aim of the course is to give an understanding of:

• the criteria for success of a new business - personal, market & technical

• business planning and securing the necessary resources - including finance - for the new business

The course will draw heavily for illustration and illumination on a range of case studies mostly from high-technology ventures. These fascinating case studies best illustrate the challenges of creating high potential enterprises


By the end of the course students should:

• have a clearer view of how to judge the potential of a high-potential business concept

• understand the difference between a true opportunity and just another idea

• recognise the effort and dedication needed to make a business succeed

• be aware of the different marketing challenges faced by ‘breakthrough’ products and ‘me-too’ products

• recognise the importance of direct experience in an industry and of reputation and existing relationships with others in the industry

• have an understanding of the various sources of finance (conventional and unconventional) and to know how to make a case to financial investors


Optional Modules 3 (take one if only one module selected from Optional Modules 2)

Choose from all postgraduate modules.

Information on the application procedure is included below.


A minimum of a second-class Bachelor's degree in a science or engineering discipline from a UK university or an overseas qualification of an equivalent standard.

Other applicants will be considered if they have relevant postgraduate experience in a science related field. The MSc Course Organiser, Dr Zhimei Du will advise on this matter. 

The UCL pages containing advice for international students can be found on the UCL international students page.

Fees and Funding

Information on fees can be found on the UCL fees page. UCL offers some scholarships for graduate studies, the details of which can be found on the UCL scholarships page.

Application procedure

You may choose to apply online or download application materials; for details visit

The deadline for applications is early August for September entry. Students are advised to apply as early as possible due to competition for places. Those applying for scholarship funding (particularly overseas applicants) should take note of application deadlines.

Information on all aspects of studying at UCL as a postgraduate can be found here and information specifically for international students thinking of studying at UCL can be found here.

For any further information regarding the MSc in Molecular Modelling please complete the following form, outlining your request using the Additional Information box.

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