Expanded Programme 26th September

Go to Wednesday 25th September

Thursday 26th September

KELVIN LECTURE THEATRE: Molecular Medicine

Time Speaker Title
10:15 Gerhard König
(Invited Speaker)
On the faithfulness of molecular mechanics representations in multi-scale free energy simulations
10:35 David Wright Entropy estimation methods in ensemble end-point binding free energy simulations
10:50 Philip Fowler Rapid, qualitative prediction of antimicrobial resistance by alchemical free energy methods
11:05 Christina Schindler
(Invited Speaker)
Opportunities and challenges for free energy calculations in drug design
11:25 Katya Ahmad Accurate and Precise Predictions of the Influence of Salt Concentration on the Conformational Stability and Membrane-Binding Modes of Multifunctional DNA Nanopores using Ensemble-Based Coarse-Grained Molecular Dynamics
11:40 Jonathan Essex
(Invited Speaker)
The Role of Water in Mediating Biomolecular Binding: From Water Locations to Their Impact on Binding Affinity
12:00 LUNCH

TURING LECTURE THEATRE: Machine Learning, Big Data & AI

Time Speaker Title
10:15 Tony Hey
(Invited Speaker)
AI for Big Science
10:35 Ola Engkvist Applying Artificial Intelligence in Drug Design
10:50 Valeriu Codreanu The Convergence of HPC and AI for Healthcare on Intel® Based Supercomputers
11:05 Rick Stevens Deep Learning in Cancer Drug Response Prediction
11:20 Justin Wozniak Accelerating Deep Learning Adoption in Biomedicine With the CANDLE Framework
11:35 Gregory Parkes The Influence of DNA Sequence-Derived Features across the ‘omics scales
11:50 Rafael Zamora-Resendiz Predicting ICU Readmission with Context-Enriched Deep Learning
12:05 LUNCH

WATSON WATT ROOM: Regulatory Science and in silico Trials

Time Speaker Title
10:15 Flora Musuamba Tshinanu
(Invited Speaker)
In silico trials and drug approval process: where are we?
10:35 Georgia Karanasiou InSilc: an in silico clinical trials platform for advancing BVS design and development
10:50 Francesco Pappalardo Credibility of UISS-TB modelling and simulation framework
11:05 Marco Viceconti Modelling bone at the tissue scale: the missing link between drug design and clinical outcome
11:20 Nenad Filipovic In Silico trials for drug tracing the effects of sarcomeric protein mutations leading to familial cardiomyopathy- SILICOFCM project
11:35 Tina Morrison
(Invited Speaker)
TBC
12:00 LUNCH

KELVIN LECTURE THEATRE: Molecular Medicine

Time Speaker Title
13:00 Katharina Meier
(Invited Speaker)
Computational Molecular Design in Pharmaceutical Drug Discovery
13:20 Andrew Potterton An Ensemble-Based SMD Workflow that Predicts the Residence Time of A2A Receptor Ligands
13:35 Jason Clark Clustering analysis of synthetic retinoid dockingRetinoids are a class of vitamin-A derived molecules with endogenous roles in cell proliferation and differentiation.
13:50 Aban Shuaib Analysis of mechanotransduction dynamics during combined mechanical stimulation and modulation of mechanotransduction cascade uncover hidden information within the signalling noise
14:05 Silvia Acosta Gutierrez Understanding induced conformational plasticity in G-protein coupled receptors selective pathway activation
14:20 Alya Arabi Quantitative Evaluation of Bioisosteres in Drug Design
14:35 Hannah Bruce Macdonald Adaptive sampling for alchemical free energy calculations and applications for drug design
14:50 End of Session
15:30 REFRESHMENTS

TURING LECTURE THEATRE: Innovation in Modern Biotechnology

Time Speaker Title
13:00 Mariano Vazquez
(Invited Speaker)
ELEM Biotech – The Virtual Humans Factory
13:20 Cristin Merritt
(Invited Speaker)
Balancing Research and Production: Alces Flight’s take on building up commercial compute
13:40 Raimondas Galvelis
(Invited Speaker)
The rise of PlayMolecule
14:00 Luca Emili
(Invited Speakers)
InSilicoTrials.Com: A Cloud-Based Platform to Drive Technology Transfer of Modeling and Simulation Tools across Healthcare
14:20 Panel Discussion
15:00 REFRESHMENTS

WATSON WATT ROOM: Education, Training and Public Engagement

Time Speaker Title
13:00 Andrea Townsend-Nicholson
(Invited Speaker)
Reflections on educating and engaging new communities of practice with high performance computing through the integration of teaching and research
13:20 Benny Chain
(Invited Speaker)
Computational biomedicine –interdisciplinary training for the clinician scientists of the future
13:40 Othmane Bouhali Promoting a Research-Based Education through Undergraduate Research Experience for Students
13:55 Rick Stevens
(Invited Speaker)
AI for Science
14:15 Panel Discussion
15:00 REFRESHMENTS

KELVIN LECTURE THEATRE: Molecular Medicine

Time Speaker Title
15:30 Donald Weaver
(Invited Speaker)
In Silico Search for Endogenous Inhibitors of Protein Misfolding
15:50 Alexander Gheorghiu The influence of base pair tautomerism on single point mutations in aqueous DNA
16:05 Othmane Bouhali Monte Carlo modelling of a VARIAN 2300C/D photon accelerator
16:20 Eleni Fitsiou Molecular Organization of Tight Junction Protein Strands: Molecular Dynamics Simulation of the Self-Assembly of Extracellular Domain Particles of Claudin 1
16:35 End of Session
17:00 END OF DAY 2

TURING LECTURE THEATRE: Multiscale Modelling

Time Speaker Title
15:30 Margaret Johnson
(Invited Speaker)
Dynamics of nonequilibrium self-assembly through reaction-diffusion simulations
15:50 Pinaki Battacharya
Predictions of Age-specific Hip Fracture Incidence in Elderly British Women based on a Virtual Population Model 
16:05 Claude Hayford Suitability of Scaled Generic Musculoskeletal models in Predicting Longitudinal Changes in Joint Contact Forces in Children with Juvenile Idiopathic arthritis
16:20 Arvind Ramanthan
Refining low-resolution Cryo-EM structures with Bayesian inference driven integration of multiscale simulations
16:35 End of Session
17:00 END OF DAY 2

WATSON WATT ROOM: Cloud & High Performance Computing

Time Speaker Title
15:30 Wolfgang Gentzsch
(Invited Speaker)
Advancing Personalized Healthcare with High-Performance Cloud Computing for the Living Heart Project
15:50 Stefan Zasada Large Scale Binding Affinity Calculations on Commodity Compute Clouds
16:05 Piotr Nowakowski Processing Complex Medical Workflows in the EurValve Environment
16:20 Terry Sloan The HemeLB Offloader
16:35 Alexandre Bonvin
(Invited Speaker)
Structural biology in the clouds: Past, present and future
16:55 END OF SESSION AND DAY 2

Go to Friday 27th September