Energy Landscapes 2017

Goa, India, 13th to 17th August 2017

Organiser: Neelanjana Sengupta. Chair: David J. Wales.

HOT TOPICS
Landscapes for machine learning
Protein folding and misfolding
Landsapes for DNA and RNA
Designing landscapes for self-assembly and multifunctional systems
Atomic, molecular, and nanoalloy clusters
Colloids and mesoscopic systems


REGISTRATION: please complete the registration form at this link and email the completed form to Bogmallo Beach Resort at resvn@bogmallobeachresort.com. Or telephone +91 832 7131242/7131243.

Energy Landscapes workshops focus on how emergent properties of complex systems can be predicted and understood from underlying features of the potential energy surface. Participants are expected from a wide range of theoretical and experimental perspectives, including atomic and molecular clusters, biomolecules, glasses, machine learning, and soft and condensed matter. Contributions from chemistry, physics, mathematics, coputer science and biology are welcome. Following the very successful meeting on Porquerolles Island in 2016, the next meeting will be in Goa, India, at the Bogmallo Beach Resort (winners of 2014 best beach resort award from Safari India South East Asia Travel).

Bogmallo Beach Resort.

The meeting runs from 13th to 17th August 2017.

We are very pleased to acknowledge sponsorship from Dascena Scientific Consulting, RSC India, Birla Institute of Technology & Science, Pilani - Goa, Micropoint Computers, and ACS Omega

Participants
Bjarne Andresen, Niels Bohr Institute, University of Copenhagen
Biman Bagchi, Indian Institute of Science, Bangalore
Pradipta Bandyopadhyay, Jawaharlal Nehru University New Delhi
Gautam Basu, Bose Institute, Kolkata
Sarika Maitra Bhattacharyya, National Chemical Laboratory, Pune
Rajarshi Chakrabarti, Indian Institute of Technology Bombay
Suman Chakrabarty, CSIR-National Chemical Laboratory
Amalendu Chandra, Department of Chemistry, IIT Kanpur
Shachi Gosavi, NCBS, Tata Institute of Fundamental Research, Bangalore
Matthew Griffiths, University of Cambridge
Stefan Niklaus Heinen, Basel University
John Hey, Birmingham University
Rosemary Mantell, University of Cambridge
Arnulf Moebius, TU Chemnitz
John Morgan, University of Michigan
Nisanth Nair, IIT-Kanpur
Sridhar Neelamraju, NCBS, Tata Institute of Fundamental Research, Bangalore
Sam Niblett, University of Cambridge
Yuko Okamoto, University of Nagoya
Samuela Pasquali, Universite Paris VII
Govardhan Reddy, Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore
Konstantin Roeder, University of Cambridge
Neelanjana Sengupta, CSIR-National Chemical Laboratory Faculty
Ushnish Sengupta, Dusseldorf
Srabani Taraphder, Department of Chemistry, Indian Institute of Technology Kharagpur
Ashwani Tiwari, IISER Kolkata
Kumar Vanka, CSIR-National Chemical Laboratory Faculty
Ravi Venkatramani, Department of Chemical Sciences, Tata Institute of Fundamental Research
David Wales, University of Cambridge

Schedule:
Day 0: Saturday (12th Aug 2017): ARRIVAL
Pickup from Goa airport and transfer to Bogmallo Beach Resort.
7:00 PM Dinner in the hotel

Talks are 30 minutes + 15 minutes discussion

Day 1: Sunday (13th)
10:00 AM - 10.45 AM Yuko Okamoto: Energy landscape of biomolecular systems studied by generalized-ensemble simulations
10:45 AM - 11:30 AM Amalendu Chandra: Quantum-Classical Hybrid Simulations of Transamination Enzymatic Reactions in Aqueous Media
11:30 AM - 11:45 AM coffee break
11:45 AM - 12:30 PM Nisanth Nair: Metadynamics based sampling algorithms
12:30 PM - 2:00 PM: Lunch in the hotel 2:00 PM - 4:45 PM: Beach / free time
5:00 PM - 5:45 PM Govardhan Reddy: Protein Collapse and Folding
5:45 PM - 6:30 PM Sarika Bhattacharyya: Crystallization tendency in glass forming liquids: the role of entropy
7:00 PM Dinner in the hotel

Day 2: Monday (14th)
9:00 AM - 9.45 AM Samuela Pasquali: Toward a refined electrostatic description for biomolecules simulations: introducing an effective pH and titration scheme to a coarse-grained nucleic acids model
9:45 AM - 10:30 AM Konstantin Roeder: Multifunnel energy landscapes of biomolecules - a route towards understanding disease and misfolding?
10:30 AM - 11:00 AM coffee break
11:00 AM - 11:45 PM Biman Bagchi: Anomalous dimensionality dependence of diffusion in a rugged energy landscape : How pathological is one dimension?
11:45 PM - 12:30 PM Matthew Griffiths: Optimal Alignment of Structures for Finite and Periodic Systems
12:30 PM - 2:00 PM: Lunch in the hotel
2:00 PM - 5:00 PM: Beach / free time
5:00 PM - 5:45 PM Arnulf Moebius: Searching for low-energy states of the HP model of protein folding: A case study for 3D136
5:45 PM - 6:30 PM John Morgan Digital alchemy: Exploring an extended configuration space
7:00 PM Dinner in the hotel

Day 3: Tuesday (15th)
8:00 AM - 9:00 AM: Independence Day celebrations: flag raising ceremony with a special breakfast
9:15 AM - 10:00 AM Ravi Venkatramani: Dynamics as a Molecular Descriptor to Sort the Function of Ubiquitin Family Proteins
10:00 AM - 10:45 AM Sridhar Neelamraju: Assessing frustration in the designed protein Top7
10:45 AM - 11:00 AM coffee break
11:00 AM - 11:45 PM Ashwani Tiwari: Quantum Dynamics on Time-Dependent and Time-independent Potential Energy Surfaces of certain Molecules
11:45 AM - 12:30 PM Rajarshi Chakrabarti Passive and active tracer dynamics in sticky polymeric environment
12:30 PM - 2:00 PM: Lunch in the hotel. '29 states lunch'
2:00 PM - 4:15 PM: Beach / free time
4:15 PM - 5:00 PM Pradipta Bandyopadhyay: Statistical Mechanics of ionic systems: "attraction" between like charges
5:00 PM - 6.00 PM POSTER SESSION
6:00 PM Conference dinner

Day 4: Wednesday (16th)
9:00 AM - 9.45 AM Suman Chakrabarty: A hidden electrostatic basis of dynamic allostery in PDZ domain proteins
9:45 AM - 10:30 AM Bjarne Andresen: Energy barriers on a very long time scale
10:30 AM - 11:00 AM coffee break
11:00 AM - 11:45 PM Stefan Niklaus Heinen: Machine Learning Models of Homogeneous Catalysis
11:45 AM - 12:30 PM Ushnish Sengupta: Automated Markov State Models for Molecular Dynamics Simulations of Protein Motions and Aggregation
12:30 PM - 1:30 PM Lunch in the hotel
1:30 PM - 9:00 PM Tour No.1. South Goa bus tour, including the cruise on Mandavi river. Dinner around 18.00 PM on the tour. Or, return earlier, and dinner at the hotel.

Day 5: Thursday (17th)
9:00 AM - 9.45 AM Sam Niblett: New Insights into the Pinned Glass Transition from an Energy Landscapes Approach
9:45 AM - 10:30 AM John Hey: Isomers and Energy Landscapes of Micro-Hydrated Sulfite and Chlorate Clusters
10:30 AM - 11:00 AM coffee break
11:00 AM - 11:45 AM Rajesh Parishwad: The RSC in India: our journals and potential funding opportunities
11:45 AM - 12.30 PM Kumar Vanka: Understanding and Regulating Long Range Electrostatic Interactions in Non-Covalently Bound Complexes
12:30-1:30 PM: Lunch in the hotel
1:30 PM - 6:30 PM: Tour No. 2. North Goa bus tour, mainly visiting the famous Goa beaches.
7:00 PM: Dinner in the hotel.

Day 6: Friday (18th): DEPARTURE
8:00 AM -9:00AM: Breakfast
Transfer from the hotel to Goa airport and station

Posters
Atreyee Banerjee: Connection between dynamics and thermodynamics in supercooled liquids: Role of pair and higher order correlations
Shanadeen C. Begay, Penny J. Beuning, and Mary Jo Ondrechen: Global dynamics of Phosphoglucose Isomerase
Shachi Gosavi: Using structure-based models to understand the folding and functional energy landscapes of proteins
Arnulf Moebius: Searching for low-energy states of the HP model of protein folding: A case study for 3D136
Sam Niblett: New Insights into the Pinned Glass Transition from an Energy Landscapes Approach
Konstantin Roeder: Improved Quasi-continuous interpolation (QCI) scheme for biomolecules
Ushnish Sengupta: Automated Markov State Models for Molecular Dynamics Simulations of Protein Motions and Aggregation