Book of Abstracts - the (updated) newest version (3.5 MB)


Actual version of the conference program

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
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
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
20:00 POSTER session P01-P49
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
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.
19:30-21:00 D. Rinaldo A short workshop/demo for an interested Jaguar/QSite audience.
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
  Trip To the “Rocky Town”
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
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
20:00 POSTER session P01-P49
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