Energy Landscapes 2017

Goa, India, 13th to 17th August 2017

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

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 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 rates we have been offered are: For 5 days of conference, plus 2 days for arrival/departure, there are 2 options for the total cost PER PERSON PER NIGHT (assuming 1 GBP = Rs. 0.011):

Single occupancy room: INR 5300 or GBP 58 (approx).

Double occupancy room: INR 6500 or GBP 72 (approx).

This includes all taxes, and breakfast, lunch, dinner, airport pick up and drop, welcome drink, use of swimming pool and gymnasium.

The meeting will run from 13th to 17th August 2017.

We are very pleased to acknowledge sponsorship from Dascena Scientific Consulting

It would be very helpful if you could indicate whether you are likely to attend as quickly as possible, as numbers may be limited. We hope that as many students as possible will participate, and priority will be given to student presentations, as usual. If you would like to give a talk, please provide a tentative title, and please let us know if you have a preferred time and date.

Likely participants:
Bjarne Andresen
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
Shanadeen Begay, Northeastern University
Frederic Cazals, Inria Sophia Antipolis
Dwaipayan Chakrabarti, Birmingham
Rajarshi Chakrabarti, Indian Institute of Technology Bombay
Suman Chakrabarty, CSIR-National Chemical Laboratory
Debayan Chakraborty, University of Texas
Amalendu Chandra, Department of Chemistry, IIT Kanpur
Debashree Ghosh
Stefan Niklaus Heinen, Basel University
John Hey, Birmingham University
Jerelle Joseph, University of Cambridge
Rosemary Mantell, University of Cambridge
Arnulf Moebius
John Morgan, Michigan
Nisanth Nair, IIT-Kanpur
Sridhar Neelamraju, 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
Shinji Saito
Neelanjana Sengupta
Ushnish Sengupta, Düsseldor
Srabani Taraphder, Department of Chemistry, Indian Institute of Technology Kharagpur
Ashwani Tiwari, IISER Kolkata
Kumar Vanka
Chandra Verma + two students
David Wales, University of Cambridge
Tiffany Walsh
Paul Whitford
Dirk Zahn

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)
9:30 AM - 10.15 AM Yuko Okamoto: Energy landscape of biomolecular systems studied by generalized-ensemble simulations
10:15 AM - 11:00 AM Amalendu Chandra: Quantum-Classical Hybrid Simulations of Transamination Enzymatic Reactions in Aqueous Media
11:00 AM - 11:30 AM coffee break
11:30 AM - 12:15 PM Nisanth Nair: Metadynamics based sampling algorithms
12:30-2:00 PM: Lunch in the hotel 2:00-5:00 PM: Beach / free time
5:00 PM - 5:45 PM Govardhan Reddy: Modeling Hofmeister Effects in Proteins
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)
9:30 AM - 10.15 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
10:15 AM - 11:00 AM Konstantin Roeder: Multifunnel energy landscapes of biomolecules - a route towards understanding disease and misfolding?
11:00 AM - 11:30 AM coffee break
11:30 AM - 12:15 PM Biman Bagchi
12:30-2:00 PM: Lunch in the hotel
2:00-5:00 PM: Beach / free time
5:00 PM - 5:45 PM Dwaipayan Chakrabarti: Engineering Energy Landscapes for the Next Frontier of Colloidal Self-Assembly
5:45 PM - 6:30 PM John Morgan Dense packings of polyhedra in confined spaces
7:00 PM Dinner in the hotel

Day 3: Tuesday (15th)
8AM-9:30 AM: Independence Day celebrations: current plan is for a flag raising ceremony with a special breakfast
9:30 AM - 10.15 AM Debayan Chakraborty: Nucleic acid conformational switches: insight from energy landscape theory
10:15 AM - 11:00 AM Sridhar Neelamraju: Assessing frustration in the designed protein Top7
11:00 AM - 11:30 AM Rajarshi Chakrabarti Passive and active tracer dynamics in sticky polymeric environment
11:30 AM - 12:15 PM Ashwani Tiwari: Quantum Dynamics on Time-Dependent and Time-independent Potential Energy Surfaces of certain Molecules
12:30-2:00 PM: Lunch in the hotel
2:00-4:00 PM: Beach / free time
4:00 PM - 4:45 PM Srabani Taraphder: Reaction coordinate, free energy and rate of enzyme catalyzed reactions: A case study
4:45 PM - 5:30 PM Pradipta Bandyopadhyay: Statistical Mechanics of ionic systems: "attraction" between like charges
6:00 PM Special conference dinner

Day 4: Wednesday (16th)
9:30 AM - 10.15 AM Suman Chakrabarty: A hidden electrostatic basis of dynamic allostery in PDZ domain proteins
10:15 AM - 11:00 AM Bjarne Andresen: Energy barriers on a very long time scale
11:00 AM - 11:30 AM coffee break
11:30 AM - 12:15 PM Stefan Niklaus Heinen: Machine Learning Models of Homogeneous Catalysis
12:30 PM - 13:30 PM Lunch in the hotel
13:30 PM - 21:00 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)
9:30AM - 10.15 AM Sam Niblett: New Insights into the Pinned Glass Transition from an Energy Landscapes Approach
10:15 AM - 11:00 AM John Hey: Isomers and Energy Landscapes of Micro-Hydrated Sulfite and Chlorate Clusters'
11:00 AM - 11:30 AM coffee break
11:30 AM - 12:15 PM Shanadeen Begay: Thermodynamics and structure of methionine enkephalin using the statistical temperature molecular dynamics algorithm
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
Reserve Speakers
Ushnish Sengupta: Automated Markov State Models for Molecular Dynamics Simulations of Protein Motions and Aggregation
Shanadeen C. Begay, Penny J. Beuning, and Mary Jo Ondrechen: Global dynamics of Phosphoglucose Isomerase
Ushnish Sengupta: Automated Markov State Models for Molecular Dynamics Simulations of Protein Motions and Aggregation