Molecular Medicine

Invited Speakers

  • Dr Katharina Meier, Bayer
  • Dr Gerhard König, ETH Zürich
  • Dr Donald Weaver, Krembil Research Institute
  • Prof Jonathan Essex, University of Southampton
  • Dr Christina Schindler, Merck

Symposium Co-Chairs

  • Peter Coveney, Professor of Physical Chemistry
  • Herman Van Vlijmen, Head of Molecular Sciences

Symposium Description

Recent developments in both technology and algorithms have led to increased interest in biomedical applications of molecular modelling and simulation techniques in a wide range of fields from biosensor design, to drug discovery and personalized medicine. Advances have come from both physics based mechanistic modelling, including quantum mechanical, molecular dynamics and Monte Carlo methods for free energy, residence time and kinetic parameter estimation, and data driven approaches, including bioinformatics and machine learning. The convergence and the interaction of these two disciplines is likely to prove fruitful and productive.The symposium aims to encompass the wide range of exciting current work in this domain. Topics for consideration include but are not limited to, small molecule docking and free energy calculations, estimation of rate parameters for binding processes, biosensor modelling, antibody design, de novo molecule generation and protein / DNA structure-function relationships.

Thursday 26th September, 10:15 – 12:00, 13:00 – 15:00, 15:30 – 17:00; Kelvin Lecture Theatre

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
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
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