CUMBERLAND LODGE 2020
computational Physics: Beyond Pend and Paper
AbOUT
This is Maxwell’s Society's 69th annual conference which is our flagship event of the year! Over the past decades, the Society has organized a study weekend on an annual basis at the Cumberland Lodge, located in the heart of the Great Park of Windsor. The goal of this event: to inspire and introduce our members to cutting-edge research on a focused topic. This year, the event runs from the 21st to the 23rd of February 2020, with Computational Physics on the menu, in all its simulation!
Since this is our long-awaited event, we hope for everyone’s best conduct. It is never too early to stand professionally in the research world, with a beautiful chance to discover the limits of knowledge.
Cumberland Lodge is a formal Royal residence set in the heart of Windsor Great Park and has been the home of an educational foundation since 1947. With a games room for playing, fields and nature for wandering, and skies for stargazing; this is an academic event with social aspects to not underestimate. We are looking forward to seeing you there!
Timetable and Brochure Academic Liason
Timetable
Brochure
SPEAKERS
Alexander franklin
(KCL)
IMpressions
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ABSTRACTS
MODELLING COMPLEX SYSTEMS WITH THE AID OF SUPERCOMPUTERS: FROM NANOMATERIALS TO BIOMOLECULES
- Prof. CARLA MOLTENI
Atoms, composed of nuclei and electrons, are the constituents of both living and non-living matter. They can assemble and disassemble in a huge variety of ways, guided by the laws of (quantum) physics, to create complex materials and biomolecules. In principle, we can write down the mathematical equations that describe precisely atoms’ behaviour, but in practice, we cannot solve them except in simple cases. However, the availability of increasingly powerful computers and some imaginative tricks of the trade allow us to monitor the dynamics of atoms in complex systems as they interact, rearrange and react to external stimuli (such as light, pressure or the binding of a drug), or to the presence of anomalies (such as defects or mutations).
I will discuss the challenges and opportunities for investigating the complexity of matter at the electronic and atomic level with computational methods, which can be used to explore many different situations. I will illustrate this with a series of examples, including nanocrystals that change shape and structure in response to pressure, ice crystals that grow differently depending on temperature, neuroreceptors involved in the communication between neurons in the brain, light-activated switches that allow us to see and sense the environment, and the polyphenols of green tea that may help regulate heart contractions.
MORE IS DIFFERENT
- DR Joe Bhaseen
Although One of the most striking features of quantum many-body systems is that their emergent excitations may be completely different from their microscopic constituents. Paradigmatic examples include the formation of Cooper pairs in superconductors, the appearance of fractional charges in the Quantum Hall Effect, and the presence of magnetic monopoles in spin ice. In this talk, I will provide a brief introduction to some of these exotic phenomena, including the importance of theory and experiment.
APPLICATIONS OF LARGE-SCALE QUANTUM MECHANICS IN BIOLOGY
- DR DANIEL COLE
Recent progress in linear-scaling quantum mechanics software allows electronic structure calculations of systems comprising many thousands of atoms to be performed on a routine basis, giving access to typical length-scales in many biological molecules. I will give two examples from our work in which these simulations have played a role in elucidating possible functional roles of quantum effects in biology. In the first example, linear-scaling quantum mechanics is used to parameterise a model Hamiltonian to describe energy transfer in the Fenna-Matthews-Olson light-harvesting complex. In the second example, I will discuss possible functional roles of quantum many-body effects in transition metal containing proteins. Finally, I will present progress towards our goal of modelling long time scale behaviour in biological molecules using quantum mechanical bespoke (QUBE) force fields.
POCKETS IN MOTION: HOW PROTEIN DYNAMICS CAN AFFECT PROTEINDRUG INTERACTIONS
- DR ARIANNA FORNILI
Protein dynamics can determine the way proteins perform their biological function and interact with other molecules. In particular, recent research has highlighted how small molecule binding sites (or ‘pockets’) can dramatically change their shape as a result of protein motions, thus expanding the space of potential drug targets. In this talk I will show how molecular dynamics simulations can capture binding pocket dynamics and how this information can be used for the discovery of new drugs. I will also present recent theoretical predictions of mechanically induced binding pockets in proteins involved in muscle contraction.
Machine Learning Quantum Mechanics
- Prof. Gabor Csanyi
Atomistic simulation using quantum mechanics has transformed our understanding of molecular-level processes in all areas of natural science, as evidenced by the other abstracts in this brochure. Depending on the complexity of the system, varying levels of approximations are used to enable a suitable description of the length and time scales. In the past ten years, ideas inspired by machine learning methods have proven to enable step-changes in our capability, and are on course to transform the field of molecular dynamics and chemical informatics. I will show some of the early results, highlight some fundamental ideas and remaining mathematical challenges, and chart the bright future of first principles predictive simulation of material properties.
Cumberland lodge archive
Find out about previous Cumberland Lodge weekends here.