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
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