DISCUSSION MEETING : MATHEMATICAL AND STATISTICAL EXPLORATIONS IN DISEASE MODELLING AND PUBLIC HEALTH
ORGANIZERS : Nagasuma Chandra, Martin LopezGarcia, Carmen MolinaParis and Saumyadipta Pyne
DATE & TIME : 01 July 2019 to 11 July 2019
VENUE : Madhava Lecture Hall, ICTS, Bangalore

In this program, we will discuss current challenges and recent advances in Health and Disease. The aim of the program is to explore different mathematical, statistical and computational approaches to integrate experimental and clinical data, and to discuss how mathematical modeling can help to interpret and integrate experimental data, frame and test hypotheses, and suggest novel experiments allowing for more conclusive and quantitative interpretations of biological, immunological and diseaserelated processes. Among others, the following problems will be addressed in this program:

The analysis of diseaserelated processes occurring across different scales: from the genetic, to the cellular, host and population levels.
At the cellular level, the mechanisms by which cells regulate proliferation, death, differentiation, in childhood, adulthood and old age, and how receptormediated signaling and intracellular receptor trafficking correlate with cellular fate.
The mechanisms that can affect, by maintaining or avoiding, pathogen diversity, from mutation and genetic drift to antibiotic consumption and selective pressure.
The effect of coinfection in pathogen evolution, and the interplay between the immune response and antimicrobial resistance.
New approaches for incorporating existing individual heterogeneities at the population level into mathematical and computational models.
The need for incorporating host immunity and the immune response into mathematical models for the spread of infectious diseases at the population level, as well as recent attempts to incorporate human behavior into these models.
The applicability of Bayesian statistical techniques as a powerful tool for linking stochastic (or deterministic) mathematical and computational models with clinical or experimental data.

This program is also partially supported by The University of Leeds (UOL) and Medical Research Council (MRC).

APPLICATION DEADLINE : 15 April 2019
CONTACT US : [email protected]
PROGRAM LINK : https://www.icts.res.in/discussionme...

Table of Contents (powered by https://videoken.com)
0:00:00 Conformational free energy landscape of misfolding and aggregation in Prion proteins:
0:02:01 The goal: Structure Interaction Dynamics Function
0:03:15 Molecular thermodynamics (an oxymoron?!)
0:06:18 Free Energy Surface: Know it all!
0:08:07 Energy Landscape View of Protein Folding, Misfolding and Aggregation:
0:10:41 Molecular Dynamics == Newton's Equation of Motion
0:12:59 Assumption: PES (E(r)) can be broken into individual pairwise additive terms
0:13:58 Molecular Mechanics: "Force field"
0:16:00 Bridging the gap between microscopic & macroscopic worlds:
0:16:52 Statistical Mechanics: Connecting molecular interactions to thermodynamics
0:20:05 How "rare" is a rare event?
0:23:45 Umbrella sampling: The background
0:25:59 Metadynamics: Escaping minima
0:29:12 When you don't know what you're looking for, and where to look for it, what is your "reaction coordinate"?
0:29:41 Replica Exchange Molecular Dynamics
0:31:43 Acceleration of sampling / Free energy calculation
0:32:59 About Prion: Structure, function, dysfunction
0:34:34 Prion misfolding / aggregation pathways
0:35:26 Models of Prion propagation:
0:37:06 Structural ensemble with varying beta sheet content from REMD
0:37:35 Melting curve
0:38:02 Free energy landscape of Prion misfolding
0:40:37 Hydrophobicity vs. Bcontent
0:41:22 Free energy surfaces of chopped helices:
0:41:30 Tertiary structure seems to stabilize the secondary structure!
0:42:58 Summary:
0:43:54 Challenges:
0:44:29 Thermodynamics and kinetics of various competing pathways of Prion aggregation:
0:45:24 Bimolecular Recognition and Signaling
0:45:55 Thanks to: