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Computational Chemical Biology

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Conference Presentations

Abstracts | Speakers | Venue | Programme | Conference Fees | Accommodation | Register


The 1st Zing Computational Chemical Biology conference will bring together scientists to discuss multidisciplinary research that leverages computer simulation to address key questions crossing the physical sciences-life sciences/biomedical interface. In particular, the conference will feature sessions focusing on the development and application of novel and state-of-the-art computational tools and technology for solving major problems in the life and biomedical sciences.

Topics will include advances in molecular dynamics simulation of enzymes; computational approaches to studying the interaction of drugs, drug transporters and signaling enzymes with lipid membranes; simulation of protein-protein interaction and multi-protein complex enzymatic systems; computational study of signaling pathways; new techniques in computational drug discovery as they apply to enzyme reactivity and dynamics; simulation of allosteric interactions; advances in multi-scale modeling; new techniques for direct simulation of reactivity in biological systems; and the impact of technological advances in computer hardware and software on the field of chemical biology.

The conference will feature lectures by established leaders in the fields, as well as encouraging young and talented researchers to present both challenging questions and new ideas for solving them. The aim is to encourage a collegial atmosphere to promote stimulating and insightful discussion while enjoying the beauty of tropical Cairns, Australia.

Conference Sponsors



De Gruyter Open, part of De Gruyter Group, is a scientific publisher of its own and third party journals in mathematics, physics, chemistry, engineering, medicine, life sciences and humanities.

Open Chemistry published by De Gruyter Open is a premier source for cutting edge research in fundamental chemistry, providing high quality peer review for its global authors‘ base.

The journal is Open Access, published on the ongoing basis and online only. Original research articles, reviews, communications and perspective papers are considered for publication. Open Chemistry received 1 110 total citations and an increase in Impact Factor to 1,329 as reported in the 2013 Journal Citation Reports® (Thomson Reuters, 2014). The journal offers its authors fast, fair and constructive peer review; promotion of published articles and language-correction services for authors from non-English speaking regions. More information can be found on the journal website available at: http://www.degruyter.com/view/j/chem.

The Conference Chairs

Ross-Walker2Ross Walker
University of California San Diego

Currently an Associate Research Professor working at the San Diego Supercomputer Center in La Jolla, California, an Adjunct Associate Professor in the Department of Chemistry and Biochemistry at the University of California San Diego and an NVIDIA Fellow.

His interests lie in the fields of computational chemistry and molecular biology, and in particular the development of efficient algorithms for parallel computation of Quantum Mechanical and hybrid Quantum/Molecular Mechanical (QM/MM) techniques. Ross also holds an interest in the use of MM and QM/MM Molecular Dynamics algorithms for the determination of physical and chemical properties of protein based systems and is currently working as part of the AMBER development team integrating new features into AMBER 12 including a fast and feature rich modern QM/MM implementation, Nudged Elastic Band (NEB) methods for locating low energy reaction pathways in enzymes and RNA, improvements to the AMBER force fields for accurately modeling the structure of peptide linkages in proteins, an advanced pluggable force field for simulation of phospholipid membranes, development of GPU accelerated MD algorithms and a new software module for performing automated multiple dimension parameter fitting to high level quantum data.

Ian-GouldIan Gould
Imperial College London

Dr Ian Gould is a reader in the Chemical Biology section. His main interests are in the development and application of computer simulation methods to probe the relationship between structure and function in biological systems.

He is one of the lead authors of the AMBER 95 force field and is continuing to develop both the force field and combined quantum mechanical/molecular mechanical methods to study reactivity in enzymatic systems. He is actively involved in the postgraduate schools in Biomolecular Science and Chemical Biology, both of which run under the umbrella of the Institute of Chemical Biology and is a member of the governing board. His college responsibilities include being a member of the IC-Atlantic committee and chairing the users group for High Performance Computing. He is a member of the ACS, RSC and MGMS.



Talk Consideration Deadline: 30th June 2015……….

For general abstract information or to download a copy of our abstract template please follow the links below.

info-Custom-2 Abstract Information……….Word-Custom Abstract Template Word Format……….pdf-Custom Abstract Template PDF Format

If you have already registered for this conference and now wish to submit your abstract or send a revised version, you can either Sign In to your account and add the abstract or Submit Your Abstract directly to us using the links below.

Sign In………. Submit Your Abstract

Poster Prizes

RSCCThe Royal Society of Chemistry is a not-for-profit organisation dedicated to supporting the global scientific community, advancing excellence and shaping the future of the chemical sciences for the benefit of science and humanity.

The RSC will are the proud sponsors of the Poster Prize at the conference, the recipient will receive a $100 books voucher and an RSC Certificate.

The RSC is the major society book publisher in the chemical sciences. Our books offer In-depth, up-to-date, and authoritative coverage across the chemical sciences and related areas. High-impact journals from the RSC include:
MedChemComm – Broadening the field of opportunity for medicinal chemists. Official journal of the European Federation for Medicinal Chemistry
Physical Chemistry Chemical Physics – High quality research in physical chemistry, chemical physics and biophysical chemistry.

NVIDIA are also proud to be sponsoring a poster prize at this conference.

There will be an NVIDIA K40 GPU awarded at the Farewell Dinner, to the most outstanding poster presented. The deadline for poster submissions has been extended to 30th June, giving you plenty of time to prepare and submit.

The Venue

Pullman Cairns International
Cairns, Australia



6th August 2015 – 9th August 2015

Pullman Cairns International is located in the central business district of Cairns and overlooks the harbour and mountain hinterland. This 321 room hotel is ideally positioned to take advantage of all the city has to offer.

All the bedrooms are over 40 square meters and contain full amenities; while Coco’s Restaurant, located on the Lobby level, is widely regarded as one of the best restaurants in Cairns. This venue boasts excellent conference facilities which will ensure you can absorb the scientific content in comfort, while providing the ideal location for networking and discussion.

The hotel is located 7.5km from Cairns Airport and we recommend using official airport taxis for your transfers between destinations.


Venue Rating*****
Nearest AirportCairns Int’l


Plenary Speakers

lightstone1-150x150Felice Lightstone
Lawrence Livermore National Laboratory
Advancing High Performance Computing for Drug Development

darrin-york-150x150Darrin York
Rutgers University
Computational RNA Enzymology

CuiQiang Cui
University of Wisconsin-Madison
Understanding metalloenzyme catalysis with QM/MM free energy simulations

CourniaZoe Cournia
Biomedical Research Foundation Academy of Athens
Studying Nanoparticle-Membrane interactions using Coarse-Grained Molecular Dynamics Simulations

essex-Custom-150x150Jonathan W. Essex
University of Southampton
Recent progress in exploring the role of water in protein-ligand binding

dror-150x150Ron Dror
Stanford University
Revealing the structural basis of GPCR signaling through atomic-level simulation

Invited Speakers

le-grand-CustomScott Le Grand
SPXP: Mixed Precision Molecular Dynamics Gone Wild
schwartz-150x150Steven Schwartz
The University of Arizona
Protein Dynamics and the Mechanism of Enzymatic Catalysis
ChakravortyDhruva Chakravorty
University of New Orleans
Insights into Protein-Glycan Interactions
ces-150x150Oscar Ces
Imperial College London
Measurements of the effect of membrane asymmetry on the mechanical properties of lipid bilayers
minhDavid Minh
Illinois Institute of Technology
Absolute Binding Free Energies between Ligands and Rigid Protein Conformations: Precise Estimation and Improved Activity Classification
jennings-150x150Patricia Jennings
University of California, San Diego
ParkerMichael Parker
St Vincent’s Institute of Medical Research
Insulin-regulated aminopeptidase: drug discovery from homology models and crystal structures
cheatham-150x150Thomas Cheatham
University of Utah
Reproducibility, convergence and accuracy in simulations of nucleic acids: The light at the end of a long tunnel?
DardenTom Darden
OpenEye Scientific
Solubility prediction for drug-like molecules
Barter-150x150Laura Barter
Imperial College London
Quantitative Structure Function understanding of Photosynthesis
onufriev-150x150Alexey Onufriev
Virginia Tech
Atomistic Simulations: Choice of Water Model Matters.
winkler-150x150Dave Winkler
Design of polymers for regenerative medicine applications using machine-learning methods
Mobley-150x150David L. Mobley
University of California, Irvine
Using free energy calculations to probe protein-ligand interactions and guide discovery
mark-150x150Alan Mark
The University of Queensland
Free Energy Approaches in Structure Refinement and Automated Force Field Parameterization
hawkinsPaul Hawkins
OpenEye Scientific
The significance of significance: finding meaning in molecular similarity
brunkElizabeth C. Brunk
University of San Diego
Elucidating mechanisms of post-translational modification through a combined computational systems biology and molecular modeling approach
sanbonmatsu-CustomKarissa Sanbonmatsu
Los Alamos National Laboratory
Towards automated fitting of high resolution cryo-EM data

Contributing Speakers

Mahreen Arooj
Curtin University
YingChih Chiang
The Chinese University of Hong Kong
Art Cho
Korea University
Neha S. Gandhi
Curtin University
Gnana Gnanakaran
Los Alamos National Labs
Ricardo Mancera
Curtin University
Sudip Pattanayek
IIT Delhi, India
Ron Quinn
Griffith University
Chris Malajczuk
Curtin University
Anna Lohning
Bond University
Ivan Stambolic
University of Regensburg

Conference Programme

Conference Programme

A copy of the conference programme can be viewed using the above link.

Conference Fees

Please Note: Prices are shown & payable in US Dollars. Payments can be made by bank transfer or credit card payment. We can no longer accept payment by cheque.

Event Pass

Register Now

Event pass fees include

  • Conference registration
  • Welcome reception
  • Attendance to all scientific sessions
  • Conference Pack containing programme & abstract book
  • Wifi in conference room and guest rooms
  • Buffet Lunches (including final day)
  • All coffee breaks during the conference
  • Poster Session & Refreshments
  • Ample time & opportunities for networking
  • On-site assistance from Zing staff available throughout the conference

Event pass fees do not include

  • Accommodation at the conference venue.
  • Accommodation reservations must be made directly by delegates with the hotel via the Hotel Reservations link in the section below

Optional Extras

Evening Meals on Days 1 & 2

Add Evening Meals Option To My Registration

Evening Meals Option

Adding this option allows you to enjoy your evening meal at the Pullman International on Days 1 & 2.

The evening meal on day 3 is the Farewell Dinner and can be added to your reservation package below.


Farewell Dinner

Add Farewell Dinner Option To My Registration

The Farewell Dinner takes place on the evening of Day 3 of the conference and includes.

  • Conference Awards
  • Private themed meal, serving local/regional foods
  • Live entertainment from the local area
  • Alcoholic & Non-alcoholic drinks
  • Accompanying guests are welcome to attend the dinner at the same price


Farewell Dinner tickets can also be purchased on-site at the conference.

Please Note: Prices are shown & payable in US Dollars. Payments can be made by bank transfer or credit card payment. We can no longer accept payment by cheque.


Once you have registered for an Event Pass, you can book your accommodation directly with the Pullman Cairns International by contacting the bookings department directly via the below link. We strongly recommend booking your accommodation early to avoid disappointment. August is high season for this hotel and there is limited availability.

To contact Graeme from the Pullmans booking department, please use the following link

Pullman Reservation Enquiry

Visa Requirements

immiIt is likely that you will need to apply for a visa to enter Australia for this conference. To see which type of visa you require, please follow this link for the most accurate information. Please also click here to view “Visa Application Requirements Handout 2015” PDF

Alternate Options

We have also researched some other hotels in Cairns to give you alternate accommodation options. Rydges Hotel have offered a special rate for our delegates, click the link below to see current prices and make a reservation if you require. Pacific Hotel are also able to offer a special rate, contact Laura Scannell for details.


Rydges Hotels, Cairns


Pacific Hotel, Cairns



Compare hotels in Cairns with HotelsCombined and get a 10% rebate on any deal. Click here for details.

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