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molecular dynamics PhD Projects, Programs & Scholarships

We have 147 molecular dynamics PhD Projects, Programs & Scholarships

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  Computer-aided molecular design: improved ligand docking using electronic structure and molecular dynamics simulations
  Dr R A Bryce, Dr N Burton
Applications accepted all year round

Funding Type

PhD Type

In structure-based drug design, computational modelling techniques are frequently used to predict the orientation and affinity with which a ligand binds to its protein receptor.
  Molecular Modelling of P2X receptor agonism and antagonism
  Dr R Schmid
Application Deadline: 7 June 2020

Funding Type

PhD Type

P2X receptors (P2XRs) form a family of ligand-gated ion channels activated upon binding of extracellular ATP (for review see [1]).
  A 3-year PhD in modelling molecular dynamics at surfaces of 2D materials
  Prof A Shluger
Application Deadline: 20 July 2020

Funding Type

PhD Type

This position is fully funded by the UCL-A*STAR Collaborative Programme via the Centre for Doctoral Training in Molecular Modelling and Materials Science (M3S CDT) at UCL.
  Inhibiting amyloid development using natural compounds: a molecular dynamics study
  Dr P Mulheran, Dr V A Ferro
Applications accepted all year round

Funding Type

PhD Type

Amyloid fibrils are highly ordered protein aggregates associated with many neurodegenerative diseases such as Alzheimer’s. Flavanoids, which are polyphenols such as curcumin present in the human diet, have been shown to inhibit fibril formation in tau protein which is abundant in neurons.
  Developing a multiscale description of complex fluids from the molecular to the continuum scales
  Dr L Lue, Dr D Kivotides
Applications accepted all year round

Funding Type

PhD Type

Engineers have traditionally used continuum equations to model processes, such as the Navier-Stokes equation for fluid flow. These methods require constitutive relations that encode the properties of the fluid; these are typically determined empirically and have limited predictive capabilities.
  Numerical Algorithms for Molecular Systems and Data Science
  Dr X Shang
Applications accepted all year round

Funding Type

PhD Type

Details. Stochastic differential equations (SDEs) are widely used in science and engineering in order to model systems where random effects play a significant role.
  Development of Enhanced Sampling Molecular Simulation Methods
  Dr M Salvalaglio
Application Deadline: 1 July 2020

Funding Type

PhD Type

VACANCY INFORMATION.
  Thermally superconducting and superinsulating nanofluids and their use in nanodevices
  Dr M N Campbell-Bannerman, Dr J Derksen
Applications accepted all year round

Funding Type

PhD Type

Nanotechnology is the forefront of a new industrial revolution. As the scale of new devices shrink, the design bottle-neck becomes getting rid of waste heat.
  Atomistic simulations of nanoparticle reactivity for safe-by-design applications
  Dr E Valsami-Jones, Dr I Lynch
Application Deadline: 10 June 2020

Funding Type

PhD Type

Background. Nanotechnology is a key enabling technology with the potential to deliver a wide range of technological breakthroughs through the production of novel and emerging engineered and manufactured nanomaterials (NMs) whose unique features serve numerous applications across all EU priority sectors.
  Size effects in pure and alloyed metals under dynamic loading
  Dr B. Gurrutxaga-Lerma
Applications accepted all year round

Funding Type

PhD Type

The strength of metals and metallic alloys is usually thought to be independent of the system’s geometry and dimensions. However, at the micron scale this ceases to be true.
  Atomistic Modelling : guiding pathways to 25% efficient CdTe doped solar cells
  Prof R Smith, Dr P Goddard
Application Deadline: 30 June 2020

Funding Type

PhD Type

Application details. Reference number. RS/MA/2020. Start date of studentship. 1/10/2020. Closing date of advert. 30/6/2020. Interview date.
  Multi-Scale Modelling of Composite Materials
  Prof W J Parnell, Dr P Carbone
Applications accepted all year round

Funding Type

PhD Type

Accurate modelling of the mechanical behaviour of elastomeric materials including microscale filler particles represents a challenge in terms of the range of length scales involved.
  Experimental and Theoretical Understanding of Rhenium Precipitation in Tungsten for Nuclear Fusion Applications
  Dr J Hinks, Dr M Molinari
Application Deadline: 26 June 2020

Funding Type

PhD Type

Nuclear fusion promises unlimited supplies of low-carbon energy but major technological challenges must be overcome before this becomes a reality.
  Evolving molecular switches
  Prof Richard Napier, Dr C Del Genio, Dr P Stansfeld
Application Deadline: 7 June 2020

Funding Type

PhD Type

You will study two ligand-activated molecular switches in detail. Crystal structures for the related F-box proteins TIR1 and COI1 are available.
  Atomic/Molecular insights into the formation of valuable products from waste biomass
  Dr X Zhang
Applications accepted all year round

Funding Type

PhD Type

Lignocellulosic biomass is a green alternative fossil resource to produce fuels (e.g. transport fuel, aviation fuel) and value-added products (e.g.
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