| Monday |
| 10:00-16:00 |
registration |
|
| 15:00-15:20 |
opening |
and a castle history overview |
| Chairlady: |
J. S. Murray |
|
| 15:20-15:50 |
L. Skála |
Heisenberg Uncertainty Relations Can Be Replaced by Stronger Ones |
| 15:50-16:40 |
M. Olivucci |
Towards a Computational Photobiology |
|
coffee break |
| 17:00-17:50 |
W.A. Lester |
Selected Directions in Quantum Monte Carlo |
| 17:50-18:40 |
J. Vaníček |
Using Feynman path integrals to describe nuclear quantum effects. |
| 18:50-19:50 |
L. Benda |
Concert: C. Franck, M. Bruch, P. Hindemith, S. Prokofjev |
| 20:00 |
reception |
|
| Tuesday |
| Chairman: |
M. Šíp |
|
| 9:00-9:45 |
W.A. Sokalski |
Modeling Interactions in Catalytic Sites |
| 9:45-10:30 |
R. Ettrich |
Molecular mechanism of allostery in hexameric E. coli arginine repressor |
|
coffee break |
| 10:50-11:35 |
T. Clark |
The Interplay Between DNA and Regulatory Proteins |
| 11:35-12:20 |
F.J. Luque |
Ligand-Receptor Interaction: From First-Principles to Application in Drug Discovery |
|
lunch |
| Chairman: |
J. Urban |
|
| 14:20-14:50 |
S. Fairchild |
Computational Characterisation of Human Serum Paraoxonase's Binding Mechanisms for the VX Nerve Agent |
| 14:50-15:20 |
E. Hajjar |
Probing the molecular mechanism of antibiotics diffusion through bacterial porins |
| 15:20-15:50 |
M. Minofar |
Molecular dynamics study of the effect of organic solvents on structure and activity of haloalkane dehalogenase |
|
coffee break |
| 16:20-16:45 |
P. Kulhánek |
Computational Study of MutH Recognition and Catalysis |
| 16:45-17:10 |
C. Baldauf |
Shear-Induced Unfolding Activates von Willebrand Factor A-type Domains |
| 17:10-17:30 |
R. Meier |
ParaDocks ; A framework for molecular docking with population-based metaheuristics |
| 17:30-17:50 |
L. Olivieri |
Study of a protein-ligand interaction mechanism |
|
dinner |
| 20:00 |
POSTER session |
P01-P49 |
| Wednesday |
| Chairman: |
M. Olivucci |
|
| 9:00-9:45 |
P. Bouř |
Molecular Dynamics and Environment in Simulations of Molecular Spectra. |
| 9:45-10:30 |
M. Hall |
Modelling Metalloenzymes: Hydrogenases |
|
coffee break |
| 10:50-11:35 |
E. Broclawik |
Activity of Iron Sites in Enzymes: Spin States and Electron Density Deformation |
| 11:35-12:20 |
C. Lim |
Physico-chemical Priciples Governing Biological Processes |
|
lunch |
| Chairman: |
P.Mach |
|
| 14:20-14:50 |
J.S. Murray |
Non-Hydrogen Bonding Intramolecular Interactions: Important Yet Often Unrecognized |
| 14:50-15:20 |
T. Andruniów |
TD-DFT Calculation on Photodissociation of Co-C Bond in Cobalamin |
| 15:20-15:50 |
S. Kamerlin |
Accelerated QM/MM Free Energy Calculations: Theory and Applications |
|
coffee break |
| 16:20-16:45 |
D. Řeha |
MM polarization in QM/MM calculations |
| 16:45-17:10 |
Z. Flisak |
Phenoxyimine complexes as precursors of coordinative olefin polymerization catalysts |
| 17:10-17:30 |
D. Rinaldo |
QM/MM methods: from understanding metalloprotein's reactivity toward improving the drug design process. |
| 17:30-17:50 |
F. Chen |
Spectral responses of 3’-substitutions in dideoxythymidine nucleosides. |
|
dinner |
| 19:30-21:00 |
D. Rinaldo |
A short workshop/demo for an interested Jaguar/QSite audience. |
| Thursday |
| Chairman: |
S. Roszczak |
|
| 9:00-9:45 |
S. Zaric |
Classification of Amino Acids Based on Their Propensities Towards a Particular Secondary Structure |
| 9:45-10:30 |
R. Lindh |
The emission modulation of the chemiluminescence in the Luciferine-Luciferase system |
|
coffee break |
| 10:50-11:35 |
T. Mančal |
Role of Coherence in Relaxation of Excitation Energy in Molecular Complexes |
| 11:35-12:20 |
D. Sundholm |
Coupled-cluster and density functional theory studies of excited-state potential energy surfaces of polyenes and protonated Schiff bases |
|
lunch |
| |
Trip |
To the “Rocky Town” |
| Friday |
| Chairman: |
M. Straka |
|
| 9:00-9:45 |
P. Politzer |
The Average Local Ionization Energy: A Fundamental and Multi-Faceted Property |
| 9:45-10:30 |
A. Toro-Labbe |
Elucidating the Mechanism of Complex Chemical Reactions through the Use of the Reaction Electronic Flux |
|
coffee break |
| 10:50-11:35 |
T.A. Wesolowski |
Orbital-Free Effective Embedding Potential: The Basis for a Family of Computational Methods for Modeling Electronic Structure in Condensed Phase |
| 11:35-12:20 |
A. Michalak |
ETS-NOCV – A Combined Charge and Energy Decomposition Scheme for Bond Analysis |
|
lunch |
| Chairlady: |
S. Zarić |
|
| 14:20-14:50 |
S. Záliš |
Electron transfer reactions in proteins labeled with ReI(CO)3(diimine)(imidazole) |
| 14:50-15:20 |
T. Dudev |
Determinants of K+ vs. Na+ Selectivity in Potassium and Sodium Ion Channels from DFT/CDM Calculations |
| 15:20-15:50 |
A. Robertazzi |
Copper-1,10-Phenanthroline Complexes Binding to DNA |
|
coffee break |
| 16:20-16:45 |
M.F. Lucas |
Hemoglobin: can we understand a bit more? |
| 16:45-17:10 |
M. Johansson |
A vibrational electron-shovel mechanism for charge transfer between haems a and a3 |
| 17:10-17:30 |
L. Johannissen |
H-tunnelling in enzymes the role of dynamics and barrier |
| 17:30-17:50 |
J. Pang |
Computational study of enzyme catalysed H-tunneling reactions |
| 17:50-18:10 |
A.M. Ferrari |
DFT Periodic Study of the Conformational Behaviour of Glycine Helical Homopolypeptide |
|
dinner |
| 20:00 |
POSTER session |
P01-P49 |
| Saturday |
| Chairman: |
W.A. Sokalski |
|
| 9:00-9:45 |
N. Gresh |
Polarizable water molecules in ligand-macromolecule recognition |
| 9:45-10:30 |
J. Leszczynski |
Challenges in Modeling Properties of Nanomaterials |
|
coffee break |
| 10:50-11:35 |
P. Cysewski |
Many-body contributions to base-base interactions in B-DNA d(XpY) two base pairs steps |
| 11:35-12:10 |
V. Sychrovský |
Probing the Molecular Flexibility with NMR Spectroscopy |
| 12:10-12:20 |
|
Closing remarks |
|
lunch |
|
|
|
