PhD Studentship : Towards a computational approach at finite-temperature polymorph screening, UCL, UK

UCL
PhD
Study in:UK
Expired
Deadline: 22 Dec 2017

PhD Studentship : Towards a computational approach at finite-temperature polymorph screening

University College London – Chemical Engineering

The Department of Chemical Engineering at University College London (UCL) is seeking an enthusiastic Graduate Student to work on developing a computational approach for the finite-temperature screening of polymorphs.

PhD Studentship : Towards a computational approach at finite-temperature polymorph screening
UCL Department / Division: Department of Chemical Engineering
Reports to: Dr. Matteo Salvalaglio
Stipend: circa £16,785 per annum + UK/EU fees
Start date: September 2017

Job Advert

The Department of Chemical Engineering at University College London (UCL) is seeking an enthusiastic Graduate Student to work on developing a computational approach for the finite-temperature screening of polymorphs.
Solid form screening is a critical first step in drug product design. In recent years, improved computational crystal structure prediction (CSP) methods have become an important and increasingly reliable part of the solid form screening process. While CSP methods now frequently identify observed solid forms among the predicted stable forms, CSP also finds many as-yet-unobserved polymorphs among the lowest energy forms. This doctoral project will be focused on the development of a systematic screening approach to refine the solid form landscape from CSP by including temperature effects.
This project will be carried out in close collaboration with UCL Chemistry (Prof. Sally Price Group), UCSB Chemical Engineering and Eli Lilly Company.  The successful candidate is expected to travel and visit collaborators, if necessary.


Key Requirements

The candidate will have or is expected to soon obtain an excellent first degree in Chemical Engineering, Chemistry, Physics or an associated discipline. Prior research experience, together with the ability to analyse, develop and solve open-ended research problems is essential. Desirable qualifications include knowledge in crystallization, physical chemistry, molecular simulation techniques, and UNIX-based operative systems.

Further Details

A job description and person specification can be accessed at the bottom of this page.
Please note that full funding is available for UK/EU citizens only. Further details about the studentship are available at the bottom of this page.
If you have any queries regarding the vacancy, please contact Dr Matteo Salvalaglio, (m.salvalaglio@ucl.ac.uk)


JOB DESCRIPTION AND PERSON SPECIFICATION


Summary of main job function 

The successful candidate will carry out theoretical and computational research in the area of crystal nucleation and polymorphism. His research activity will be focused on developing and testing computational methods to screen computationally generated putative polymorphic structures of organic molecules at finite temperature and pressure. The core of this project will be based on the application of both classical molecular dynamics and enhanced sampling methods.
The successful candidate is expected to supervise undergraduate students and to constructively interact with other doctoral students and post-docs. The post holder is required to write his results for internal reports and publication, and to present them at conferences. The project will develop within a broader collaboration involving UCL Chemistry, the Dept. of Chemical Engineering of the University of California at Santa Barbara and Eli Lilly Company, it is therefore required the availability to travel and meet collaborators when necessary.


Duties and Responsibilities

1.    To carry out computational and theoretical research in the field crystal nucleation and polymorphism.
2.    To mentor and collaborate with a cohort of undergraduate students as well as team work with research colleagues.
3.    To travel and visit collaborators at Eli Lilly and UCSB, when necessary.
4.    To prepare and present research findings to colleagues for review and collaboration purposes.
5.    To contribute to the drafting and submission of articles to appropriate peer reviewed journals and progress reports as required.
6.    To contribute to the overall activities of the research team and department as required.
7.    To contribute to the induction and direction of other students as requested.
8.    The successful candidate will carry out any other duties as are within the scope, spirit and purpose of the post as requested by the line manager or Head of Department/Division.
9.    The successful candidate will actively follow UCL policies including Equal Opportunities and Race Equality policies.
10.    The successful candidate will maintain an awareness and observation of Fire and Health & Safety Regulations.

Please note
The job description reflects the present requirements of the post, and as duties and responsibilities change / develop, the job description will be reviewed and be subject to amendment in consultation with the post holder.

Person Specification

The person appointed will have the essential skills, abilities, personal attributes and experience listed below.  In your application, you should demonstrate how you meet the person specification, using examples.

Knowledge – including Qualifications

Essential: Have or expected to obtain a first degree in chemical engineering, chemistry, materials science, physics or associated discipline.

Desirable: Expertise in molecular modeling theory and practice, knowledge in the area of crystallization

Skills
Essential:
·         Proficiency in conducting molecular simulations.
·         Ability to analyse, develop and solve open-ended research problems.
·         Ability to manage time and work to deadlines.
·         Effective written and verbal communication skills (in English).
Desirable:
·         Ability to present complex information effectively to a range of audiences.
·         Willingness to work at interdisciplinary boundaries.
·         Ability to develop own analysis tools.

Experience
Essential: Prior research experience (e.g. a research based master thesis).

Desirable: Experience in molecular dynamics and in the application of enhanced sampling techniques.

Personal Qualities
Essential:
·         Commitment to the highest quality research.
·         Ability to take initiative, and make independent contributions to research.
·         Commitment to UCL’s policy of equal opportunities.
·         Ability to interact with others in a friendly and constructive way.
·         Commitment to health & safety and the well-being of the research team.

Apply  Now

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