No. |
Presenter |
Affiliation |
Title |
1 |
Maximilian Kuhn |
Cresset and University of Edinburgh |
Developing a Robust Method for Automated Assessment of Binding Affinity via Free Energy Perturbation |
2 |
Martin Werner |
Max Planck Institute for Biophysical Chemistry |
Analysis of Thermodynamic Coupling via Alchemical Free Energy Calculations |
3 |
Gloria Angelica Sandoval-Pérez |
University of los Andes |
Unveiling the molecular mechanism underlying a bleeding disorder by using free energy calculations |
4 |
Tim Hempel |
Free University of Berlin |
Calcium sensor proteins: Can we model ion binding free energies as a function of metastable Markov states? |
5 |
Yaozong Li |
University of Zurich |
Repulsive soft-core potentials for efficient alchemical free energy calculations |
6 |
Joe Bluck |
University of Oxford |
Towards using absolute binding free energy calculations in the early stages of ligand development |
7 |
Elena Lilkova |
Institute of Information and Communication Technologies |
Mutation Free Energies of Human Interferon-Gamma Analogues |
8 |
Johannes Dietschreit |
LMU Munich |
Insights into Chemistry through the Computation of Free Energy Hot-Spots |
9 |
Joan Francesc Gilabert |
Barcelona Supercomputing Center |
Estimation of absolute and relative binding free energies with PELE |
10 |
Nicolas Künzel |
University of Saarland |
How Phosphorylation Affects the Binding of C-terminal Peptides to PDZ Domains |
11 |
Gabor Nagy |
Max Planck Institute for Biophysical Chemistry |
14-3-3 Protein Peptide-binding Pathways from Distance Field Replica Exchange |
12 |
Christian Wennberg |
ERCO Pharma AB |
Skin permeability modeling using the Martini force field |
13 |
Cecilia Chavez Garcia |
The University of Western Ontario |
Funnel metadynamics on the Kelch domain of Keap1 |
14 |
Vinaya Kumar Golla |
Jacobs University Bremen |
Estimation of free energy surfaces for substrate translocation – Metadynamics versus umbrella sampling |
15 |
Ksenia Korshunova |
Jülich Research Centre |
Combining Force Field-based Hybrid Schemes for Grand-canonical Simulations of Low-resolution Models of GPCRs |
16 |
Israel Cabeza de Vaca Lopez |
Yale University |
A free energy convergence study for proteins and molecules in solutions through Monte Carlo methods |
17 |
Charles Robert |
CNRS |
Identifying determinants of RNA affinity and specificity in nuclear proteins regulating organelle gene expression |
18 |
Ruo-Xu Gu |
Max Planck Institute for Biophysical Chemistry |
Lipid-Protein Interactions in Potassium Channel Permeation and Gating |
19 |
Lucia Fusani |
GSK and University of Strathclyde |
A metadynamics protocol to predict the correct ligand binding pose |
20 |
Simon Boothroyd |
MSKCC |
An automated, efficient, and scalable framework for the benchmarking of molecular force fields, and estimation of physical properties from molecular simulation |
21 |
Daniel Kuhn |
Merck |
The Open Force Field Consortium - Open Force Fields in Industrial Pharmaceutical R&D |
22 |
Dimitrios Stamatis |
University of Athens |
Alchemical Free Energy Calculations of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM |
23 |
Paul Czodrowski |
TU Dortmund University |
Future plans for the Statistical Assessment of the Modeling of Proteins and Ligands project |
24 |
Ravi Tripathi |
Ruhr University Bochum |
Exploring the complex free-energy landscape of hGBP1 GTPase and its mutants utilizing ab initio QM/MM metadynamics simulations |
25 |
Jan Walther Perthold |
BOKU Vienna |
Automated Free Energy Calculation for Drug Design: Accelerated Enveloping Distribution Sampling |
26 |
Martin Reinhardt |
Max Planck Institute for Biophysical Chemistry |
Determining Free Energy Differences Through Variational Morphing |
27 |
Ying-Chih Chiang |
University of Southampton |
Relaxation-Augmented Free Energy Perturbation |
28 |
Mazen Ahmad |
Max Planck Institute for Informatics |
Relative Principal Components Analysis |
29 |
Magnus Lundborg |
ERCO Pharma |
Calculating permeability through skin |
30 |
Zhiyi Wu |
Univeristy of Oxford |
Proton-control of transitions in an amino-acid transporter |
31 |
Christoph Öhlknecht |
BOKU Vienna |
Net Charge Changes in the Calculation of Protein-Ligand Binding Free Energies via Classical Atomistic MD Simulation |
32 |
Jigneshkumar Dahyabhai Prajapati |
Jacobs University Bremen |
Minimum free energy pathways of ciprofloxacin and enrofloxacin across a bacterial pore |
33 |
Ennys Gheyouche |
University of Nantes |
Exploration Of The Activation Mechanism Of Small GTPase RhoA |
34 |
Clemens Rauer |
Max Planck Institute for Polymer Research |
Machine Learning of Hydration Free Energies |
35 |
Bernadette Mohr |
Max Planck Institute for Polymer Research |
Optimization of drug-membrane selectivity from free-energy calculations |
36 |
Alexander Kötter |
University of Münster |
Standard binding free energies of SIM SUMO complexes |
37 |
Narendra Kumar |
Ruhr University Bochum |
Molecular Dynamics Study of Pressure-induced Effects on the Self-cleavage Catalysis Reaction of Hairpin Ribozyme |
38 |
Steffen Wolf |
University of Freiburg |
Dissipation-corrected targeted molecular dynamics for the calculation of free energies and friction factors from non-equilibrium simulations of protein-ligand unbinding |
39 |
Pierre Matricon |
Uppsala University |
Structure-Based Ligand Design by Targeting an Ordered Water: Interact, Displace, or Replace? |
40 |
Martin Carballo-Pacheco |
University of Edinburgh |
Building fitness landscapes for antimicrobial resistance from free energy calculations |
41 |
Efpraxia Tzortzini and Margarita Stampelou |
University of Athens |
Development of binding free energy computational models for GPCRs using the MM-PBSA method |
42 |
Angelo Spinello |
SISSA |
Exploiting Enhanced Sampling Methods to Design Novel Allosteric Inhibitors of the Aromatase Enzyme |
43 |
Tanadet Pipatpolkai |
University of Oxford |
PIP2 Modulation of KATP Channel and Disease |
44 |
David F. Hahn |
ETH Zurich |
Multiple-replica λ-dynamics for the Calculation of Alchemical Free-Energies: The Conveyor Belt Thermodynamic Integration (CBTI) scheme |
45 |
Emmi Pohjolainen |
University of Jyväskylä |
Exploring Strategies for Labeling Viruses with Gold Nanoclusters through Non-equilibrium Molecular Dynamics Simulations |
46 |
Willem Jespers |
Uppsala University |
Ligand and Sidechain Mutations by FEP Simulations: Two Sides of The Same Coin |
|
Dimitris Ntekoumes |
Biomedical Research Foundation of the Academy of Athens |
Free Energy Calculations as a Tool for Lead Optimization in Drug Discovery |