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Computational Chemistry (GRS)
Gordon Research Seminar

Bridging Computation and Experiment at All Scales

Dates

July 23-24, 2016

Location

PGA Catalunya Business and Convention Centre
Girona, Spain

Organizers

Chair:
Nicholas Leioatts

Meeting Description

The Gordon Research Seminar on Computational Chemistry is a unique forum for graduate students, postdocs, and other junior scientists to share their work and exchange ideas for two days immediately preceding the associated Gordon Research Conference. The format is similar to a Gordon Conference, with an emphasis on extended discussion in a congenial environment of peers. Attendees should submit an abstract of their work and are encouraged to apply for oral presentations, which will be chosen from submitted abstracts.

The gap between computation and experiment continues to decrease, allowing for rigorous modeling of complex systems on similar timescales. In this seminar we will focus on topics that cover a broad range of disciplines, spanning quantum chemical calculations to molecular simulations, with the objective of cross-pollination between the diverse branches of computational chemistry. We encourage participants to interpret connection to experiment in the broadest sense: from improving accuracy of predictions, to implementing new methods that facilitate quantitative comparison, to showcasing novel results. Participants from all branches of computational chemistry and related disciplines will be represented.

Related Meeting

This GRS was held in conjunction with the "Computational Chemistry" Gordon Research Conference (GRC). Refer to the associated GRC program page for more information.

Contributors

Final Meeting Program

Saturday
1:30 pm - 4:30 pmArrival and Check-in
3:00 pm - 3:15 pmIntroductory Comments by GRC Site Staff / Welcome by the GRS Conference Chair
3:15 pm - 4:00 pmAssembly and Polymerization
Discussion Leader: Trayder Thomas (Monash University, Australia)
3:15 pm - 3:20 pmOpening Remarks
3:20 pm - 3:35 pmMaren Podewitz (University of Innsbruck, Austria)
"Novel Cationic Mo-Alkylidene Catalysts Can Tolerate Functional Groups in Olefin Metathesis"
3:35 pm - 3:40 pmDiscussion
3:40 pm - 3:55 pmTamás Földes (Research Centre for Natural Sciences, Hungarian Academy of Sciences, Hungary)
"Combined Computational-Experimental Study on Organocatalytic Michael Reactions"
3:55 pm - 4:00 pmDiscussion
4:00 pm - 5:30 pmPoster Session
5:30 pm - 7:30 pmCatalysis and Reaction Mechanisms
Discussion Leader: Vito Genna (Istituto Italiano di Tecnologia (IIT), Italy)
5:30 pm - 5:45 pmAnna Tomberg (McGill University, Canada)
"Reactive Metabolites Prediction: What Can Molecular Orbitals Tell Us?"
5:45 pm - 5:55 pmDiscussion
5:55 pm - 6:10 pmNeha Vithani (Indian Institute of Technology Kanpur, India)
"Elucidating the GTP Hydrolysis Mechanism in FeoB – A Hydrophobic Amino Acid Substituted GTPase"
6:10 pm - 6:20 pmDiscussion
6:20 pm - 6:35 pmAnna Grzybkowska (Lodz University of Technology, Poland)
"QM/MM Studies on the Hydrolysis of s-Triazines Catalyzed by TrzN"
6:35 pm - 6:45 pmDiscussion
6:45 pm - 7:00 pmNicolas Cheron (Ecole Normale Superieure, France)
"On the Role of Water in Enzyme Catalysis"
7:00 pm - 7:10 pmDiscussion
7:10 pm - 7:25 pmKate Horner (Durham University, United Kingdom)
"Magnetic Shielding Study of Urea-Based Gelators"
7:25 pm - 7:30 pmDiscussion
8:00 pmDinner
Sunday
7:30 am - 8:30 amBreakfast
9:00 am - 11:00 amMethods for Kinetics and Thermodynamics
Discussion Leader: Pedro Ojeda (Umeå University, Sweden)
9:00 am - 9:15 amOtávio Beruski (São Carlos Institute of Chemistry, University of São Paulo, Brazil)
"Stochastic Electrochemical Kinetics"
9:15 am - 9:25 amDiscussion
9:25 am - 9:40 amMazen Ahmad (Max Planck Institute for Informatics, Germany)
"Free Energy Computation and Decomposition Based on Information Theory"
9:40 am - 9:50 amDiscussion
9:50 am - 10:05 amTrayder Thomas (Monash University, Australia)
"Optimizing Markov State Models to Characterize Ligand Binding Pathways"
10:05 am - 10:10 amDiscussion
10:10 am - 10:25 amChristoph Grebner (AstraZeneca, Sweden)
"Integration of Experimentally Derived Driving Modes in Ligand-Protein Sampling to Improve Modeling of Protein Dynamics"
10:25 am - 10:35 amDiscussion
10:35 am - 10:50 amJosef Melcr (Institute of Organic Chemistry and Biochemistry AS CR, v.v.i., Czech Republic)
"Development of Membrane-Bound Probes of Cellular Functions"
10:50 am - 11:00 amDiscussion
11:00 am - 12:30 pmPoster Session

Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pmLunch
1:30 pm - 2:30 pmAllostery and Cooperativity in Biomolecules
Discussion Leader: Kate Horner (Durham University, United Kingdom)
1:30 pm - 1:45 pmVito Genna (Istituto Italiano di Tecnologia (IIT), Italy)
"Cooperative Motion of a Key Positively Charged Residue and Metal Ions for DNA Repair Catalyzed by Y-Family Polymerases"
1:45 pm - 1:50 pmDiscussion
1:50 pm - 2:05 pmReynier Suardiaz (King's College London, United Kingdom)
"Identification of an Arginine Finger for the Pyrophosphatase dUTPases"
2:05 pm - 2:10 pmDiscussion
2:10 pm - 2:25 pmPedro Ojeda (Umeå University, Sweden)
"Enzyme Dynamics and Free Energy Landscape of Adenylate Kinase"
2:25 pm - 2:30 pmDiscussion
2:30 pm - 3:00 pmEvaluation Period
Fill in GRS Evaluation Forms
3:00 pmSeminar Concludes
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