Computer Science (molecular dynamics) PhD Projects, Programmes & Scholarships

We have 26 Computer Science (molecular dynamics) PhD Projects, Programmes & Scholarships

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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Discovery of novel antibiotics through synthesis of lab-based (biochem/microbio) and computational microbiology (molecular dynamics/deep generative learning/AI)

University of Portsmouth School of Pharmacy and Biomedical Sciences

As stated by the World Health Organisation (WHO), antimicrobial resistance (AMR) is one of the greatest public health threats facing humanity. Read more

Supervisor: Dr R Draheim

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

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From Text to Tech: Shaping the Future of Physics-Based Simulations with AI-Driven Generative Models

University of Birmingham Department of Civil Engineering

In the contemporary industry, multiphysics and molecular dynamics simulations are not just tools - they are the catalysts for breakthrough innovations. Read more

Supervisors: Dr B Ghiassi, Dr A Alexiadis

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

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Numerical Algorithms for Molecular Systems and Data Science

University of Birmingham School of Mathematics

Details: . Stochastic differential equations (SDEs) are widely used in science and engineering in order to model systems where random effects play a significant role. Read more

Supervisor: Dr X Shang

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

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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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Polarised neutron spectroscopy for energy applications

Royal Holloway, University of London Department of Physics

Neutron spectroscopy can provide deep insight into the physics underpinning technologies necessary for the transition to net-zero. Read more

Supervisors: Prof J Goff, Dr D Voneshen

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

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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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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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Machine learning the dynamics of force-sensing proteins

King’s College London School of Natural & Mathematical Sciences

Mechanosensing proteins detect mechanical forces within cells and convert them into biochemical signals. Understanding the dynamic behaviour of these proteins under force is key for advancing our understanding of this process called mechanotransduction. Read more

Supervisors: Dr SB Bo, Dr RTR Tapia-Rojo, Prof C Lorenz

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

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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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PhD Studentship in Understanding non-equilibrium dynamics using Quantum dynamics

Newcastle University School of Natural and Environmental Sciences

Award summary . 100% of home fees covered, and a minimum tax-free annual living allowance of £19,237 (2024/25 UKRI rate). . Read more

Supervisor: Prof T J Penfold

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

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Design and study of modified peptide foldamers

Aberdeen University School of Natural and Computing Sciences

These projects are open to students worldwide, but have no funding attached. Therefore, the successful applicant will be expected to fund tuition fees at the relevant level (home or international) and any applicable additional research costs. Read more

Supervisors: Dr L Trembleau, Dr H Deng

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

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We have 26 Computer Science (molecular dynamics) PhD Projects, Programmes & Scholarships

Computer Science (molecular dynamics) PhD Projects, Programmes & Scholarships

We have 26 Computer Science (molecular dynamics) PhD Projects, Programmes & Scholarships

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