We have 62 molecular simulation PhD Projects, Programmes & Scholarships

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molecular simulation PhD Projects, Programmes & Scholarships

We have 62 molecular simulation PhD Projects, Programmes & Scholarships

Predicting drug solubility in different solvents using molecular simulation and machine learning

Predicting the solubility of complex drug-like molecules is crucial at several stages of the drug discovery and manufacture. In particular, solvent selection has been highlighted as a crucial step in process design and optimisation [1]. Read more

Molecular resolution of biomolecular assembly by combining neutron scattering and coarse-grained simulation

  Research Group: School of Physics and Astronomy
This PhD project opportunity is part of an exciting new collaboration between the ISIS neutron and muon facility in Oxfordshire and the University of Leeds to develop new tools for understanding the multiscale structure and hydration of biomolecules. Read more

Enabling CO2 Capture and Storage Using AI

Carbon Capture and Storage (CCS) is one of the viable solutions that can effectively reduce CO. 2.  emissions from hard to decarbonise industries (e.g., steel, cement, power generation). Read more
Last chance to apply

Machine-learning-guided design of efficient sustainable materials for hydrogenation photocatalysis

A fully funded 4-year PhD project in Machine-learning-guided design of efficient sustainable materials for hydrogenation photocatalysis is available with a flexible 2023-2024 start date. Read more

Mathematical Machine Learning for Molecular Modeling

Project description. This PhD project aims to develop Machine Learning methods for Molecular Modeling with a particular focus on aspects relevant to dynamics preserving coarse-graining strategies. Read more

Better molecular simulations

The MRC Laboratory of Molecular Biology in Cambridge, UK is seeking a doctoral student to join the lab of Joe Greener. The fully-funded position will aim to develop a universal biomolecular force field using machine learning approaches. Read more
Last chance to apply

Computational design of topological defects in graphene

A fully funded 4-year PhD project in “Computational design of topological defects in graphene” is available with a flexible 2023-2024 start date. Read more

Machine Learning and Molecular Modelling in Mass Spectrometry

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

Computational Screening of Supercapacitors

In order to be self-sufficient with relatively constant energy output, renewable energy sources, such as solar and wind, require that energy be stored during periods of high energy production so that it can be available during periods of low or zero energy production. Read more
Last chance to apply

Property-driven generative machine learning for tailored materials design

A fully funded 4-year PhD project in property-driven generative machine learning for tailored materials design is available with a flexible 2023-2024 start date. Read more

Multifidelity simulations for high-throughput generative protein engineering pipelines

  Research Group: Institute of Quantitative Biology, Biochemistry and Biotechnology
The goal of this PhD project is to develop and combine data-driven and physics-driven computational methods to enable the rapid and accurate optimisation of protein sequences for bioengineering applications. Read more

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