| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:30 to 11:00 | P . B. Sunil Kumar | Introductory lecture | ||
| 11:00 to 16:00 | Carlo Pierleoni | General Strategies for coarse graining in soft-materials Part 1 | ||
| 16:00 to 17:00 | Carlo Pierleoni | General Strategies for coarse graining in soft-materials Part 2 |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 11:00 | Shekhar Garde | General strategies for coarse-graining in soft materials | ||
| 11:00 to 16:00 | Shekhar Garde | General strategies for coarse-graining in soft materials | ||
| 16:00 to 17:00 | Carlo Pierleoni | General strategies for coarse-graining in soft materials.Part 3 |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 11:00 | Shekhar Garde | General Strategies for coarse graining in soft-materials Part 3 | ||
| 11:00 to 16:00 | Amalendu Chandra | Hybrid quantum-classical simulations: An introduction to the QM/MM method | ||
| 16:00 to 17:00 | Amalendu Chandra | Hybrid quantum-classical simulations: An introduction to the QM/MM method |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 11:00 | Amalendu Chandra | Hybrid quantum-classical simulations: An introduction to the QM/MM method | ||
| 11:00 to 16:00 | Marcus Elstner | Multi-scale modeling approaches to understand biological structure and function | ||
| 16:00 to 17:00 | Marcus Elstner | Multi-scale modeling approaches to understand biological structure and function |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 11:00 | Carlo Pierleoni | Coupled Electron- Ion Monte Carlo Simulation of High Pressure Hydrogen | ||
| 11:00 to 16:00 | Sankara Subramanian | Application of the finite element method to to problems in solid mechanics | ||
| 16:00 to 17:00 | M.P. Gururajan | Phase Field modeling of microstructure in solids |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 11:00 | Michael Falk | Multiscale Modeling of the Mechanical Response of Solids | ||
| 11:00 to 16:00 | Michael Falk | Multiscale Modeling of the Mechanical Response of Solids | ||
| 16:00 to 17:00 | Prabal Maiti | Implicit solvent models |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 11:00 | Teresa Head-Gordon | Coarse-grained biomolecular simulations | ||
| 11:00 to 16:00 | Teresa Head-Gordon | Coarse-grained biomolecular simulations | ||
| 16:00 to 17:00 | Teresa Head-Gordon | Coarse-grained biomolecular simulations |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 11:00 | Siewert J. Marrink | Multi-scale approaches to bio-molecular simulations: Development of the coarse-grained Martini model, and embellishing coarse grained models with atomic detail part 1: Lipid | ||
| 11:00 to 11:45 | Luca Monticelli | The Martini coarse-grained force field proteins | ||
| 11:45 to 16:00 | Siewert J. Marrink | Multi-scale approaches to bio-molecular simulations: Development of the coarse-grained Martini model, and embellishing coarse grained models with atomic detail. | ||
| 16:00 to 17:00 | Siewert J. Marrink | Multi-scale approaches to bio-molecular simulations: Development of the coarse-grained Martini model, and embellishing coarse grained models with atomic detail. part 3: future |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 11:00 | Luigi Delle Site | Adaptive Coarse-graining | ||
| 11:00 to 16:00 | Luigi Delle Site | Adaptive Coarse-graining | ||
| 16:00 to 17:00 | Peter Bolhuis | Long time scale simulations and reaction coordinates of protein conformational change |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:25 to 10:00 | Masao Doi | Challenges in Multi Scale Modeling -Our Experience in the Polymer Modeling Project | ||
| 10:00 to 11:00 | Yuichi Masubuchi | Multi-scale simulations with primitive chain network model for entangled polymers | ||
| 11:00 to 11:35 | C. Pierlioni | Course-grained model for di-block copolymers in solutions | ||
| 11:35 to 12:10 | Shekhar Garde | Water at the nanoscale: From density fluctuations and correlations to hydrophobicity | ||
| 12:10 to 14:00 | Giuseppe Foffi | Attraction for clarity: colloidal characterization and thermodynamic stability of mixtures of eye-lens proteins | ||
| 14:00 to 14:35 | Apratim Chatterji | Dynamics of Ultra soft colloids under shear | ||
| 14:35 to 15:35 | Ronojoy Adhikari | Multiscale simulation of suspensions out of equilibrium |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 10:40 to 11:15 | Arthur Voter | Accelerated Molecular Dynamics Methods | ||
| 11:15 to 11:50 | Michael Falk | Stitching Time: Accelerating simulations of mass transport and friction | ||
| 11:50 to 13:30 | Swapan K. Ghosh | Modeling Hard and Soft Materials through Density Functional Theory at Different Length Scales | ||
| 13:30 to 14:05 | Rajiv Kalia | Hybrid petascale simulations of deformation, flow and fracture involving multimillion atoms over microsecond time scales | ||
| 14:05 to 16:10 | Priya Vasishta | Multimillion Atom Simulations of Reactive Nanosystems | ||
| 16:10 to 16:45 | Amalendu Chandra | Hydration structure and transport kinetics of protonic defects in water-filled narrow hydrophobic pores: Role of hydrogen bond fluctuations | ||
| 16:45 to 17:20 | Dhananjay Bhattacharyya | Structure, Stability and Dynamics of Different Canonical and Noncanon-ical Base Pairs: Quantum Chemical and Molecular Mechanical Calculations | ||
| 17:20 to 18:20 | Nisanth Nair | Magnetic Exchange and Magneto-structural Dynamics in Ferrodoxins |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 09:35 | Luigi Delle Site | Scales' interplay in Molecular Liquids: Local vs. Global | ||
| 09:35 to 10:40 | Subir K Das | Kinetics of Phase Separation in Binary Mixtures: From lattice to continuum | ||
| 10:40 to 11:15 | Ganapathy Ayappa | Studies on the Bilayer Gel to Liquid Crystalline Transition: Influence of Polymer Grafting and Composition | ||
| 11:15 to 11:50 | Ravi Radhakrishnan | Mesoscale Modeling of Cell Membrane-Mediated Trafficking | ||
| 11:50 to 13:30 | Mohamed Laradji | Meso-scale modeling of multi-component membranes | ||
| 13:30 to 14:05 | H. Eugene Stanley | Coupled Computer Simulations and Experiments of Relevance to Alzheimer Disease | ||
| 14:05 to 14:40 | Sergey Buldyrev | Application of Discrete Molecular Dynamics to coarse-grained modeling of biomolecules | ||
| 14:40 to 16:15 | Peter Bolhuis | Coarse graining of self-assembling fiber forming proteins | ||
| 16:15 to 16:50 | Brigita Urbanc | Discrete molecular dynamics simulations of amyloid -proteinassembly | ||
| 16:50 to 17:25 | Satyavani Vemparala | Aggregation of antimicrobial polymers: a coarse grain study | ||
| 17:25 to 18:25 | Sanjoy Bandyopadhyay | Bio-molecular Hydration: A Perspective from Molecular Simulation |
| Time | Speaker | Title | Resources | |
|---|---|---|---|---|
| 09:00 to 09:35 | Sanjib Senapati | Relating Nucleotide-dependent Conformational Changes in Free Tubulin Dimer to Microtubule Dynamic Instability | ||
| 09:35 to 10:40 | B. Jayaram | Biomolecular recognition | ||
| 10:40 to 11:15 | N. Gautham | Exploring Conformational Space Using the MOLS Technique | ||
| 11:15 to 11:50 | S-J Marrink | Proteins Moving Lipids and Lipids Moving Proteins | ||
| 11:50 to 12:50 | Prabal Maiti | Elasticity at nanoscale: DNA under tension |