Chemistry (molecular dynamics) PhD Projects, Programmes & Scholarships

We have 52 Chemistry (molecular dynamics) PhD Projects, Programmes & Scholarships

Using molecular dynamics simulations to understand the effect of lipid membrane composition on its permeability

Kingston University Faculty of Health, Science, Social Care and Education

The permeability of a lipid membrane, such as a cell membrane, relates to the ease with which a chemical entity, such as a drug molecule, can cross the membrane. Read more

Supervisor: Dr G Shearman

Year round applications PhD Research Project Self-Funded PhD Students Only

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Filming photosynthesis: using molecular dynamics simulations and fluorescence experiments to assess the dynamics of light harvesting proteins

University of Leeds Faculty of Engineering and Physical Sciences

The plant protein Light-Harvesting Complex II (LHCII) allows efficient absorption of solar energy and is essential for photosynthesis. Read more

Supervisors: Dr P.G. Adams, Dr A Kalli

28 June 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

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Computational modelling of the human blood-brain barrier to tackle multidrug resistance and neurodegenerative disorders (molecular dynamics/deep generative learning/AI)

University of Portsmouth School of Pharmacy and Biomedical Sciences

By 2050 the number of people living with neurodegenerative disorders are set to double. Alzheimer’s disease in particular is set to become a public health emergency. Read more

Supervisor: Prof C Jorgensen

Year round applications PhD Research Project Self-Funded PhD Students Only

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Machine Learning and Molecular Modelling in Mass Spectrometry

University of Leeds Faculty of Biological Sciences

This PhD project will harness the power of computational modelling and machine learning (A.I.) to analyse data obtained by mass spectrometry experiments and predict structural characteristics of biomolecules and their interactions. Read more

Supervisors: Prof F. Sobott, Dr A Kalli, Dr H Wang

Year round applications PhD Research Project Self-Funded PhD Students Only

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Simulating Dynamic Battery Interfaces: In Search of Next Generation Lithium Batteries

University of Liverpool School of Engineering

Improving battery technologies is essential to power the next generation of electric vehicles, and for future energy storage systems that will facilitate the transition to net-zero. Read more

Supervisors: Dr AF Finney, Prof LH Hardwick

31 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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PhD in Quantum Simulations for Electronic Structure Calculations in Molecules and Materials

University College London Faculty of Mathematical and Physical Sciences

Do you have a passion for computational chemistry and are eager to employ quantum computing methods to study complex chemical systems?. Read more

Supervisors: Prof P Coveney, Prof A Hoekstra

30 April 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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Molecular Simulations and Data-driven Modelling for Polymer Nanocomposite Membranes

University of Edinburgh School of Engineering

The urgent need to mitigate climate change has led to increased focus on sustainable energy solutions. This includes the development of mixed matrix membranes (MMMs) for gas separation in net-zero applications. Read more

Supervisor: Dr ER Ricci

26 May 2024 PhD Research Project Funded PhD Project (Students Worldwide)

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Elucidating molecular transport mechanisms through atomistic simulations

University of Edinburgh School of Engineering

Membrane-based processes for water treatment, such as reverse osmosis (RO), hold promise in tackling water scarcity locally and globally. Read more

Supervisors: Dr S Romero-Vargas Castrillon, Dr R Pillai

6 December 2024 PhD Research Project Self-Funded PhD Students Only

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Expanding the capabilities of the Molecular Simulation Design Framework (MoSDeF)

Heriot-Watt University School of Engineering & Physical Sciences

The Molecular Simulation Design Framework (MoSDeF, mosdef.org) is an open-source, extensible Python-based software package designed to facilitate the hierarchical… Read more

Supervisors: Prof PT Cummings, Prof C McGabe

Year round applications PhD Research Project Funded PhD Project (Students Worldwide)

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Using Natural Language Processing and molecular simulations to build polymer databases

The University of Manchester Department of Chemistry

A fully funded PhD position in multiscale modelling of polymer composites is available in the group of Professor Carbone at the University of Manchester from October 2024. Read more

Supervisor: Dr P Carbone

Year round applications PhD Research Project Funded PhD Project (UK Students Only)

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Understanding Nonlinear Dynamics of Associative Polymers for Healthcare and Sustainable Applications: Computer Simulations and Mathematical Modelling

University of Reading Department of Mathematics and Statistics

Introduction. Associative polymers are macromolecules containing associative groups, also called stickers, that undergo reversible association to physically cross link the polymers into transient networks. Read more

Supervisors: Dr Z Wang, Dr A Lukyanov

Year round applications PhD Research Project Self-Funded PhD Students Only

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Designing surfaces to control nucleation in pharmaceutical crystallisation

University of Strathclyde Department of Chemical and Process Engineering

Crystallisation is widely used for purification of chemicals and pharmaceuticals and for making advanced materials for catalysis, separations and sensing applications. Read more

Supervisors: Dr K Johnston, Prof J Sefcik

Year round applications PhD Research Project Self-Funded PhD Students Only

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Direct numerical simulation of polymeric-fluid flows

University of Strathclyde Department of Chemical and Process Engineering

Polymers and turbulence are two of the most difficult problems in statistical physics. In the past, the study of polymeric liquids was divided in two categories. Read more

Supervisors: Dr D Kivotides, Dr P Grassia

Year round applications PhD Research Project Self-Funded PhD Students Only

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Organic coatings microstructure: insights from molecular simulations

The University of Manchester Department of Chemical Engineering

Watching paint dry can be fascinating. Painting a room can make it aesthetically pleasing, but paints can do much more than just please the eyes. Read more

Supervisor: Dr F Siperstein

Year round applications PhD Research Project Competition Funded PhD Project (Students Worldwide)

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In Silico targeting of unstructured extracellular histones: En route to a new horizon of drug discovery to target disordered proteins) – second call for applications

Maastricht University Cardiovascular Research Institute Maastricht (CARIM)

Applications can only be submitted via our website. The specific position for Doctoral Candidate 6 (DC6) in the consortium, which is part of Work Package 2 (WP2), aims. Read more

Supervisor: Dr G Nicolaes

30 April 2024 PhD Research Project Competition Funded PhD Project (Students Worldwide)

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We have 52 Chemistry (molecular dynamics) PhD Projects, Programmes & Scholarships

Chemistry (molecular dynamics) PhD Projects, Programmes & Scholarships

We have 52 Chemistry (molecular dynamics) PhD Projects, Programmes & Scholarships

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