Session: Poster sessoin
2018-06-19, 09:00
Number of hits: 34
| P01 | Suardiaz, Reynier Towards a Mechanistic Understanding of Antimicrobial Resistance to Colistin Reynier Suardiaz(1), Natalie Fey(1), James Spencer(2), Adrian Mulholland(1) (1)School of Chemistry, University of Bristol, Bristol, United Kingdom, (2)School of Cellular and Molecular Medicine, University of Bristol, Bristol, United Kingdom |
| P02 | Gaillard, Thomas Computational Protein Design with an MMGBSA Energy Function Thomas Gaillard, Nicolas Panel, David Mignon, Thomas Simonson Biology, Ecole Polytechnique, Palaiseau, France |
| P03 | Piticchio, Serena Gaetana A Computational Platform For Fragment Evolution Serena Gaetana Piticchio, Miriam Martinez, Salvatore Scaffidi, Moira Rachman, Xavier Barril Department of Pharmacy and Pharmaceutical Technology and Physical Chemistry, University of Barcelona, Barcelona, Spain |
| P04 | Kraml, Johannes Electrostatic Substrate Recognition in Serine Proteases Johannes Kraml, Birgit J. Waldner, Ursula Kahler, Anna S. Kamenik, Schauperl Michael, Gabriele Cruciani, Klaus R. Liedl Institute of General, Inorganic and Theoretical Chemistry, Faculty of Chemistry, University of Innsbruck, Innsbruck, Austria |
| P05 | Majewski, Maciej Application of Dynamic Undocking in Binding Mode prediction Maciej Majewski(1), Sergio Ruiz-Carmona (1), Xavier Barril(2) (1)1Facultat de Farmàcia and Institut de Biomedicina, University of Barcelona, Barcelona, Spain, (2)Catalan Institution for Research and Advanced Studies (ICREA), Spain |
| P06 | Kahler, Ursula The E – E* Equilibrium of Thrombin Ursula Kahler, Anna S. Kamenik, Klaus R. Liedl Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innsbruck, Austria |
| P07 | Ouaray, Zahra Correlated dynamics as an indicator of effective binding to natural and artificially expanded genetic information systems (AEGIS) DNA by Klentaq DNA polymerase wild type and mutant. Zahra Ouaray(1), Isha Singh(2), Millie Georgiadis(2), Nigel Richards(1) (1)School of chemistry, Cardiff university, Cardiff, United Kingdom, (2)Indiana University-Purdue University Indianapolis | IUPUI · Department of Biochemistry and Molecular Biology |
| P08 | Hofer, Florian Benchmarking protonation states and tautomeres of the Phl p 6 allergen from cpH-aMD by NMR Florian Hofer(1), Valentin Dietrich(2), Anna Sophia Kamenik(1), Martin Tollinger(2), Richard Weiß(1), Klaus R. Liedl(1) (1)Institute for General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innsbruck, Austria, (2)Institute for Organic Chemistry, University of Innsbruck, Innsbruck, Austria |
| P09 | Dessaux, Delphine Coarse-grained molecular dynamics of ionic current through alpha-hemolysin: role of the charged amino acids Delphine Dessaux, Nathalie Basdevant, Jérôme Mathé, Rosa Ramirez Lambe - Umr8587, Université Evry Val D'essonne, Evry Cedex, France |
| P10 | Lenka, Sunidhi COMPUTATIONAL STUDY OF ALKENE REDUCTION IN OLD YELLOW ENZYMES Sunidhi Lenka, Pilar Buteler, Robert Powell, III, Jon Stewart, Adrian Roitberg Chemistry, University of Florida, Gainesville, United States |
| P11 | Moutoussamy, Emmanuel The role of electrostatic interaction in the membrane binding Emmanuel E. Moutoussamy , Hanif M. Khan, Nathalie Reuter Department of Biological sciences, University of Bergen, Bergen, Norway |
| P12 | Kjølbye, Lisbeth Ranvkilde Computational studies of HiC and SDS Lisbeth Ranvkilde Kjølbye(1), Andrea Coletta(1), Anne K. Laustsen(2), Heidi Koldesø(2), Leonardo De Maria(3), Birgit Schiøtt(1) (1)Chemistry, Aarhus University, Aarhus C, Denmark, (2)The Center for Insoluble Protein Structures (inSPIN) and the Interdisciplinary Nanoscience Center (iNANO), (3)Novo Nordisk A/S |
| P13 | Haslak, Zeynep Pinar A Computational Approach to Elucidating the Activation/Inhibition Mechanisms of the NMDA Receptor Zeynep Pinar Haslak(1), Gérald Monard(1), Viktorya Aviyente(2) (1)Laboratoire de Physique et Chimie Théoriques , Université de Lorraine, Nancy, France, (2)Boğazici University, Department of Chemistry, Bebek, Istanbul, Turkey |
| P14 | Tanriver, Gamze Molecular Dynamic Investigation of Structural Changes in Full-length Bcl-xL Gamze Tanriver(1), Gérald Monard(2), Saron Catak(1) (1)Department of Chemistry, Bogazici University, Istanbul, TURKEY, (2)Université de Lorraine, UMR 7565 SRSMC, Vandoeuvre-les-Nancy, FRANCE |
| P15 | Feher, Krisztina Atomistic simulations of immune stimulatory single stranded bacterial DNA Krisztina Feher Inorganic and Analytical Chemistry, Debrecen University, Debrecen, Hungary |
| P16 | Loeffler, Johannes The CDR-H3 Loop as a Conformational Ensemble Johannes Loeffler, ML Fernandez-Quintero, AS Kamenik, KR Liedl Institute of General, Inorganic and Theoretical Chemistry, Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, CCB - Center for Chemistry and Biomedicine Innrain 80/82, A-6020 Innsbruck, Austria |
| P17 | Gillet, Natacha Insights into the long-range charge transfer mechanism in ribonucleotide reductase: a DFTB/MM study Natacha Gillet, Denis Maag, Tomáš Kubař, Marcus Elstner Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany |
| P18 | Fernandez-Quintero, Monica Multispecificity Reflected in Flexibility Differences of Antibodies - CDR-H3 Loop Flexibility Induces Promiscuity Monica L. Fernandez-Quintero, Johannes R. Loeffler, Anna S. Kamenik, Julian E. Fuchs, Klaus R. Liedl Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innsbruck , Austria |
| P19 | Colizzi, Francesco Predicting the limit of intramolecular hydrogen bonding Francesco Colizzi, Adam Hospital, Sanja Zivanovic, Modesto Orozco Molecular Modeling and Bionformatics, Institute for Research in Biomedicine - IRB Barcelona, Barcelona, Spain |
| P20 | Cojocaru, Vlad Molecular simulations of protein-DNA interactions in different chromatin contexts Vlad Cojocaru Cell and Developmental Biology (Computational Structural Biology Project Group), Max Planck Institute for Molecular Biomedicine, Münster, Germany |
| P21 | Radadiya, Ashish Computational modelling of the complex between a slow-onset, tight-binding inhibitor and human asparagine synthetase: Implications for drug discovery. Ashish Radadiya, Nigel Richards School of Chemistry, Cardiff University, Cardiff, United Kingdom |
| P22 | Zivanovic, Sanja Multi-level strategy for analysis of bioactive drug conformations Sanja Zivanovic, Adam Hospital , Modesto Orozco Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Baldiri Reixac10, 08028, Barcelona, Spain |
| P23 | Holub, Daniel Functional role of the highly conserved asparagine or aspartate in the photolyase or cryptochrome Daniel Holub, Tomas Kubar, Marcus Elstner, Natacha Gillet IPC - Theoretische Chemische Biologie, Karlsruhe Institute of Technology - KIT, Karlsruhe, Germany |
| P24 | Branduardi, Davide A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution Davide Branduardi(1), Mee Y. Shelley(2), Myvizhi Esai Selvan(3), John C. Shelley(2) (1)applications Science, Schrodinger, Inc., Cambridge, United Kingdom, (2) Schrodinger, Inc., 101 Sw Main Street, Suite 1300, Portland, Or 97204, Usa , (3) Schrödinger, Inc., 120 W. 45th Street, 17th Floor, New York, Ny 10036, Usa |
| P25 | Waheed, Qaiser Membrane affinity of the aromatic amino acids in peripheral proteins using Free Energy Perturbation. Qaiser Waheed, Hanif M. Khan, Nathalie Reuter Department of Biological Sciences, University of Bergen, Bergen, Norway |
| P26 | Basdevant, Nathalie Coarse-grained modelling of ionic transport through nanopores. Nathalie Basdevant, Delphine Dessaux, Jérôme Mathé, Rosa Ramirez Lambe - Umr8587, Université D'evry Val D'essonne, Evry Cedex, France |
| P27 | Bagherpoor Helabad, Mahdi DNA-Protein interactions role in DNA binding specificity of Androgen and Glucocorticoid receptors Mahdi Bagherpoor Helabad, Senta Volkenandt, Petra Imhof Physics, Freie Universität Berlin, Berlin, Germany |
| P28 | Dans Puiggròs, Pablo B-DNA Structural Polymorphisms Explain the Sequence Preferences of Small Intercalators Pablo Dans Puiggròs, Modesto Orozco Baldiri Reixac 10, Institute for Research in Biomedicine (IRB Barcelona), Barcelona, Spain |
| P29 | Soliva, Robert Induced-fit docking simulations with PELE Robert Soliva, Suwipa Saen-oon, Dani Soler Nostrum, Nostrum Biodiscovery, Barcelona, Spain |
| P30 | Jorda, Luis Structural and dynamics analysis of pyruvate kinase from erythrocytes: implications in pathology Luis Jorda(1), Pau Andrio(1), Adam Hospital(2), Josep Lluís Gelpí(1) (1)Life Sciences Department, Barcelona Supercomputing Center, Barcelona, Spain, (2)Molecular Modeling and Bioinformatics, Institute for Research in Biomedicine, Barcelona, Spain |
| P31 | Isaksen, Geir Villy Computation of Enzyme Temperature Adaptation Geir Villy Isaksen(1), Bjørn Olav Brandsdal(1), Johan Åqvist(2) (1)Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Tromsø, N9037 Tromsø, Norway, (2)Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Box 596, SE-751 24 Uppsala, Sweden |
| P32 | Sokkar, Pandian Determination of the Binding Mode of the EPI-X4 Peptide to the CXCR4 Receptor Using Atomistic and Coarse Grained Simulations Pandian Sokkar, Elsa Sanchez-Garcia Computational Biochemistry, Department of Biology, University of Duisburg-Essen, Essen, Germany |
| P33 | Sciortino, Giuseppe Protein-ligand docking updates for metalloligands with multiple vacant sites: validation and application to pharmacologically active species Giuseppe Sciortino(1), Maréchal Jeand-Didier(1), Garribba Eugenio(2) (1)Química, Universitat Autònoma de Barcelona, Cerdanyola del vallès, Spain, (2)Chemistry, Università di Sassari, Sassari, Italy |
| P34 | Aledavood, Elnaz Computational study of the interaction between truncated hemoglobin N and a potential reductase partner in M. tuberculosis Elnaz Aledavood(1), Carolina Estarellas(1), Federico Issoglio(2), Dario A. Estrin(2), F. Javier Luque(1) (1)Department of Nutrition, Food Sciences and Gastronomy, University of Barcelona, Santa Coloma de Gramenet, Spain, (2)Department of Inorganic, Analytical and Physical Chemistry, University of Buenos Aires |