Computational Materials Physics

Simulation of antimicrobial peptides

Simulation is one of the major theoretical tools we use for the understanding of complex physical systems. Research activities include the application of advanced computational methods to the study of molecular materials in both the solid and liquid state. Methods used include electronic structure methods such as density functional theory (DFT) and classical and ab initio molecular dynamics simulations. Additionally, there has in recent years been a shift away from purely equilibrium problems (calculating partition functions or Schrödinger energy levels) to working on systems that are out of equilibrium. Examples include soft matter systems such as colloids that are subjected to shearing; here exotic phenomena such as jamming and rheological chaos are seen. Likewise a fluid of mixed contents shows complex phenomena when subjected to a steady chemical potential gradient - this arises in drying, dissolution and mixing processes. In quantum-mechanical simulations of solid state phases the non-equilibrium dynamics of defects, such as grain boundaries, plays an increasing role, and first-principles molecular dynamics of molecules at surfaces addresses the kinetics of adsorption, desorption, and catalysis.

Researchers

Graeme Ackland

+44 (0)131 650 5299

Andreas Hermann

+44 (0)131 650 5824

Davide Marenduzzo

+44 (0)131 650 5289

Alexander Morozov

+44 (0)131 650 5882

Associates

Ronald Larson

University of Michigan

+1 734 936 0772

Enzo Orlandini

University of Padova and INFN

+39 049 8277171

Sriram Ramaswamy

TIFR, Hyderabad

+91 402 419 3666

Patrick Warren

Unilever R&D

+44 (0)151 641 3352

PhD Students

Iain Bethune

0131 650 5201

Flaviu Cipcigan

0131 651 7773

Joshua Hellier

+44 (0)131 650 5258

Christian Loach

+44 (0)131 650 5258

Ioan Magdau

+44 (0)131 650 6799

Toby Searle