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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 pickk 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 and ACS Omega.


Bjarne Andresen, Niels Bohr Institute, University of Copenhagen
Biman Bagchi, Indian Institute of Science, Bangalore
Pradipta Bandyopadhay, Jawaharlal Nehru University New Delhi
Atreyee Banerjee, University of Cambridge
Gautam Basu, Bose Institute, Kolkata
Sarika Maitra Bhattacharyya​, CSIR - National Chemical Laboratory, India 
Rajarshi Chakrabarti, Indian Institute of Technology, Bombay
Suman Chakrabarty, CSIR - National Chemical Laboratory, India 
Amalendu Chandra, Indian Institute of Technology Kanpur
Luke Dicks, University of Cambridge
Shachi Gosavi, Tata Institute of Fundamental Research, Bangalore
Stefan Niklaus Heinen, Basel University
John Hey, University of Birmingham
Arnulf Moebius, IFW, Germany
John Morgan, University of Michigan
Nisanth Nair, Indian Institute of Technology 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, Indian Institute of Science, Bangalore
Konstantin Roeder, University of Cambridge
Shinji Saito, Institute for Molecular Science, Japan
Neelanjana Sengupta, IISER, India
Ushnish Sengupta, Heinrich Heine University, Dusseldorf
Srabani Taraphdar, Indian Institute of Technology, Kharagpur
Ashwani Tiwari, IISER, India
Kumar Vanka, CSIR - National Chemical laboratory, India 
Ravi Venkatramani​, Tata Institute of Fundamental Research, Mumbai
Chandra Verma + two students, Bioinformatics Institute, Singapore
David Wales, University of Cambridge  

Day 0: Saturday (12th Aug 2017): ARRIVAL 
Pickup from Goa airport and transfer to Bogmallo Beach Resort.  
19:00 PM Dinner in the hotel 

Talks are 30 minutes + 15 minutes discussion 

Day 1: Sunday (13th)
09:30 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 PM - 14:00 PM: Lunch in the hotel
14:00 PM - 17:00 PM: Beach / free time 
17:00 PM - 17:45 PM Govardhan Reddy: Protein Collapse and Folding​
17:45 PM - 18:30 PM Sarika Bhattacharyya: Crystallization tendency in glass forming liquids: the role of entropy
19:00 PM Dinner in the hotel 

Day 2: Monday (14th) 
09:30 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: Anomalous dimensionality dependence of diffusion in a rugged energy landscape : How pathological is one dimension?
12:30 PM - 14:00 PM Lunch in the hotel 
14:00 PM - 17:00 PM Beach / free time 
17:00 PM - 17:45 PM Arnulf Moebius: Searching for low-energy states of the HP model of protein folding: A case study for 3D136
17:45 PM - 18:30 PM John Morgan: Digital alchemy: Exploring an extended configuration space​
19:00 PM Dinner in the hotel 

Day 3: Tuesday (15th) 
08:00 AM - 09:30 AM Independence Day celebrations: current plan is for a flag raising ceremony with a special breakfast 
09:30 AM - 10.15 AM Ravi Venkatramani: Dynamics as a Molecular Descriptor to Sort the Function of Ubiquitin Family Proteins
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 PM - 14:00 PM Lunch in the hotel 
14:00 PM - 16:00 PM Beach / free time 
16:00 PM - 16:45 PM Srabani Taraphder: Reaction Coordinate, Free Energy and Rate of Enzyme Catalyzed Reactions: A Case Study
16:45 PM - 17:30 PM Pradipta Bandyopadhyay: Statistical Mechanics of Ionic Systems: "Attraction" Between Like Charges
18:00 PM Special conference dinner 

Day 4: Wednesday (16th) 
09:30 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)
09:30 AM - 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 PM - 13:30 PM: Lunch in the hotel
13:30 PM - 18:30 PM: Tour No. 2. North Goa bus tour, mainly visiting the famous Goa beaches. 
19:00 PM: Dinner in the hotel. 

Day 6: Friday (18th): DEPARTURE 
08:00 AM - 09:00 AM Breakfast 
Pick up from Bogmallo Beach Resort and transfer Goa airport and station.

Reserve Speakers
Ushnish Sengupta: Automated Markov State Models for Molecular Dynamics Simulations of Protein Motions and Aggregation
Kumar Vanka: Understanding and Regulating Long Range Electrostatic Interactions in Non-Covalently Bound Complexes

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 SenguptaAutomated Markov State Models for Molecular Dynamics Simulations of Protein Motions and Aggregation

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