{"id":2144,"date":"2024-04-30T10:27:37","date_gmt":"2024-04-30T10:27:37","guid":{"rendered":"https:\/\/isqbp.org\/isqbp2024.org\/?page_id=2144"},"modified":"2024-05-20T10:49:50","modified_gmt":"2024-05-20T10:49:50","slug":"program","status":"publish","type":"page","link":"https:\/\/isqbp.org\/isqbp2024.org\/program\/","title":{"rendered":"PROGRAM"},"content":{"rendered":"<div class=\"wpb-content-wrapper\"><p>[vc_row row_type=&#8221;row&#8221; use_row_as_full_screen_section=&#8221;no&#8221; type=&#8221;full_width&#8221; text_align=&#8221;left&#8221; background_animation=&#8221;none&#8221; css_animation=&#8221;&#8221;][vc_column width=&#8221;1\/4&#8243;][\/vc_column][vc_column width=&#8221;1\/2&#8243;]<a href=\"https:\/\/isqbp.org\/isqbp2024.org\/wp-content\/uploads\/2024\/05\/ISQBP2024-FINAL-PROGRAM-200524.pdf\" target=\"_blank\"  class=\"qbutton  big_large_full_width\" style=\"\">DOWNLOAD THE SCIENTIFIC PROGRAM (PDF FILE)<\/a><a href=\"https:\/\/isqbp.org\/isqbp2024.org\/wp-content\/uploads\/2024\/05\/ISQBP-ABSTRACTS.pdf\" target=\"_blank\" data-hover-background-color='#ffffff' data-hover-border-color='#5a739c' data-hover-color='#5a739c' class=\"qbutton  big_large_full_width\" style=\"color: #ffffff; border-color: #5a739c; background-color: #5a739c;\">DOWNLOAD THE BOOK OF ABSTRACTS (PDF FILE)<\/a>[vc_empty_space][\/vc_column][vc_column width=&#8221;1\/4&#8243;][\/vc_column][\/vc_row][vc_row row_type=&#8221;row&#8221; use_row_as_full_screen_section=&#8221;no&#8221; type=&#8221;full_width&#8221; text_align=&#8221;left&#8221; background_animation=&#8221;none&#8221; css_animation=&#8221;&#8221;][vc_column][vc_column_text]<\/p>\n<table class=\"custom-table-2\" border=\"0\" width=\"100%\" cellspacing=\"3\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td style=\"text-align: center;\" colspan=\"2\" bgcolor=\"#253c58\"><span style=\"color: #ffffff;\"><strong>Sunday, 19 May 2024<br \/>\nAcademy of Athens, Central Building, East Conference Room<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#5a739c\" width=\"15%\"><span style=\"color: #ffffff;\">16:00-18:00<\/span><\/td>\n<td bgcolor=\"#5a739c\" width=\"85%\"><span style=\"color: #ffffff;\"><strong> Registration<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\" width=\"15%\"><span style=\"color: #ffffff;\">18:00<\/span><\/td>\n<td width=\"85%\"><strong> Welcome Remarks:<\/strong>\u00a0<strong><br \/>\nZoe Cournia<\/strong> (ISQBP President),<br \/>\n<strong>Lucas Papademos<\/strong> (President of the Board, Biomedical Research Foundation, Academy of Athens, Greece)<\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\" width=\"15%\"><span style=\"color: #ffffff;\">18:15-18:20<\/span><\/td>\n<td width=\"85%\"><strong> Introduction to the Computational Biology Award Laurate<br \/>\n<\/strong><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\" width=\"15%\"><span style=\"color: #ffffff;\">18:20-19:20<\/span><\/td>\n<td width=\"85%\"><strong>Computational Biology Award Lecture<\/strong><br \/>\n<strong>Johan \u00c5qvist,<\/strong> Uppsala University, Sweden, \u201c<em>Computer Simulations of the Temperature Dependence of Enzyme Reactions\u201d<\/em><strong><br \/>\n<\/strong><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#5a739c\" width=\"15%\"><span style=\"color: #ffffff;\">19:30-22:00<\/span><\/td>\n<td bgcolor=\"#5a739c\" width=\"85%\"><span style=\"color: #ffffff;\"><strong>Welcome Reception<\/strong><\/span><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>[\/vc_column_text][vc_empty_space][vc_column_text]<\/p>\n<table class=\"custom-table-2\" border=\"0\" width=\"100%\" cellspacing=\"3\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td style=\"text-align: center;\" colspan=\"3\" bgcolor=\"#253c58\"><span style=\"color: #ffffff;\"><strong>Monday, 20 May 2024<br \/>\nAcademy of Athens, Central Building, East Conference Room<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\" width=\"15%\"><span style=\"color: #ffffff;\">09:00-12:40<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#5e9379\"><span style=\"color: #ffffff;\"><strong>Free Energy<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Chair: Marco de Vivo<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"3\" bgcolor=\"#879aaf\" width=\"15%\"><\/td>\n<td bgcolor=\"#cde1d7\" width=\"15%\">09:00-09:30<\/td>\n<td width=\"70%\"><strong>William Jorgensen, <\/strong>Yale University, USA, <em>\u201cEvolution of Computer-Aided Drug Discovery\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#cde1d7\" width=\"15%\">09:30-10:00<\/td>\n<td width=\"70%\"><strong>Charlie Brooks,<\/strong> University of Michigan, USA, <em>\u201cHigh-throughput approaches to free energy calculations in ligand discovery and protein design\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#cde1d7\" width=\"15%\">10:00-10:30<\/td>\n<td width=\"70%\"><strong>Alex Mackerell, <\/strong>University of Maryland, USA,<em>\u201cSite Identification by Ligand Competitive Saturation (SILCS) as a Platform Technology for Computational Investigations of Free Energies of Intermolecular Interactions\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\" width=\"15%\"><span style=\"color: #ffffff;\">10:30-11:15 <\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Coffee Break<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"4\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#cde1d7\" width=\"15%\">11:15-11:35<\/td>\n<td width=\"70%\"><strong>Jonas Kaidl, <\/strong>Schrodinger, Germany, <em>\u201cIs The Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#cde1d7\" width=\"15%\">11:35-12:05<\/td>\n<td width=\"70%\"><strong>Klaus Liedl<\/strong>, University of Innsbruck, Austria, <em>\u201c<\/em><em>Quantifying Thermodynamic Properties in Biological Systems by Grid Inhomogeneous Solvation Theory\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#cde1d7\">12:05-12:25<\/td>\n<td><strong>Nour Aldin Kahlous,<\/strong> Uppsala University, Sweden, \u201c<em>Design of drug efficacy guided by free energy simulations of G protein-coupled receptors\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#cde1d7\" width=\"15%\">12:25-12:40<\/td>\n<td width=\"70%\"><strong>Nishita Mandal<\/strong>, Adam Mickiewicz University, Poland, <em>\u201cBeyond the Threshold: Delving into Rare Gate Opening Events in Enzyme Tunnels through Enhanced Molecular Dynamics Simulations\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\">12:40-14:00<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Free time-Lunch on your own<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">14:00-18:20<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#d2941c\"><span style=\"color: #ffffff;\"><strong>Biomolecular Dynamics I<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Chair: Roland Stote<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"4\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#eae4d8\">14:00-14:30<\/td>\n<td><strong>Carol Post<\/strong>, Purdue University, USA, <em>\u201cSyk tyrosine kinase association with immunoreceptors: MD simulation unravels the physical basis for a new phospho-sensor regulating this protein-protein interaction\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#eae4d8\">14:30-15:00<\/td>\n<td><strong>Ellinor Haglund,<\/strong> University of Hawaii Manoa, USA, <em>\u201cExploring Pierced Lasso Topologies: Novel Insights into Protein Folding, Function, and Therapeutic Potential\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#eae4d8\">15:00-15:20<\/td>\n<td><strong>Jan Brezovsky, <\/strong>Adam Mickiewicz University, Poland, <em>\u201cExposing unseen passages for ligand transport through proteins and their functional consequences\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#eae4d8\">15:20-15:50<\/td>\n<td><strong>Frauke Gr\u00e4ter<\/strong>, Heidelberg Institute for Theoretical Studies, Germany, <em>\u201cLearning force fields and reactivity to enhance classical biomolecular simulations\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\">15:50-16:30<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Coffee Break<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"5\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#eae4d8\">16:30-17:00<\/td>\n<td><strong>Wonpil Im<\/strong>, Lehigh University, USA, <em>\u201cWhat can CHARMM-GUI do for you?\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#eae4d8\">17:00-17:20<\/td>\n<td><strong>Jennifer Sapia<\/strong>, University of Fribourg, Switzerland, <em>\u201cComputational insights into the mechanism of triglycerides formation: a study of DGAT1 using molecular dynamics\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#eae4d8\">17:20-17:40<\/td>\n<td><strong>Paulo Siani<\/strong>, Universit\u00e0 degli Studi di Milano Bicocca, Italy, <em>\u201cMechanistic Insights from Molecular Dynamics Simulations in Nanomedicine Research\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#eae4d8\">17:40-18:00<\/td>\n<td><strong>Thibault Tubiana, <\/strong>CNRS, France, \u201c<em>Molecular modelling, homo-oligomerisation and membrane interactions of hepatitis E virus pORF1 replication polyprotein&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#eae4d8\">18:00-18:20<\/td>\n<td><strong>Fabrizio Pucci<\/strong>, Universit\u00e9 Libre de Bruxelles, Belgium, <em>\u201cLeveraging structural and (co)evolutionary data for protein fitness prediction<\/em><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>[\/vc_column_text][vc_empty_space][vc_column_text]<\/p>\n<table class=\"custom-table-2\" border=\"0\" width=\"100%\" cellspacing=\"3\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td style=\"text-align: center;\" colspan=\"3\" bgcolor=\"#253c58\"><span style=\"color: #ffffff;\"><strong>Tuesday 21 May 2024<br \/>\nAcademy of Athens, Central Building, East Conference Room<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\" width=\"15%\"><span style=\"color: #ffffff;\">09:00-12:30<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#90769a\"><span style=\"color: #ffffff;\"><strong>Quantum Mechanics and Quantum Computing<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Chair: Julian Tirado-Rives<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"3\" bgcolor=\"#879aaf\" width=\"15%\"><\/td>\n<td bgcolor=\"#ded7e1\" width=\"15%\">09:00-09:30<\/td>\n<td width=\"70%\"><strong>Jean-Philip Piquemal<\/strong>, University of Sorbonne, France, <em>\u201cHybrid Quantum-classical algorithms for Accurate Quantum Chemistry\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ded7e1\" width=\"15%\">09:30-10:00<\/td>\n<td width=\"70%\"><strong>Nancy Makri,<\/strong>\u00a0University of Illinois, Urbana-Champaign, USA, <em>\u201cReal-Time Path Integral Simulation of Energy Transfer in Light Harvesting Complexes\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ded7e1\" width=\"15%\">10:00-10:20<\/td>\n<td width=\"70%\"><strong>Oc\u00e9ane Mangel<\/strong>, Universit\u00e9 Grenoble Alpes, <em>\u201cStudy of the Streptomyces tyrosinase reaction mechanism: a dynamic QM\/MM approach\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\" width=\"15%\"><span style=\"color: #ffffff;\">10:20-11:00<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Coffee Break<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"4\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#ded7e1\" width=\"15%\">11:00-11:30<\/td>\n<td width=\"70%\"><strong>Fahmi Himo<\/strong>, Stockholm University, Sweden, <em>\u201cMechanism of Vanadium Chloroperoxidase from Quantum Chemical Calculations\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ded7e1\" width=\"15%\">11:30-11:50<\/td>\n<td width=\"70%\"><strong>Sergio Sousa<\/strong>, University of Porto, Portugal, <em>\u201cProbing the Role Played by Different Amino Acid Residues in the Catalytic Mechanism of Plastic PET degrading by QM\/MM Methods\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ded7e1\">11:50-12:10<\/td>\n<td><strong>Jon Uranga<\/strong>, University of the Basque Country, Spain, <em>\u201cA Lysine-Cysteine Redox Switch: The NOS Bridge\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ded7e1\" width=\"15%\">12:10-12:.30<\/td>\n<td width=\"70%\"><strong>Elise White<\/strong>, University of Bristol, UK, <em>\u201cMulti-scale simulations provide insights for engineering product outcome of polyketide synthases\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#5a739c\"><span style=\"color: #ffffff;\">12:30-14:00<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#5a739c\"><span style=\"color: #ffffff;\"><strong>Relocation from the Academy of Athens to the Biomedical Research Foundation with buses <\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Lunch at BRFAA<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">14:00-1600<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#a8b265\"><span style=\"color: #ffffff;\"><strong>Biomolecular Dynamics II<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Chair: Annick Dejaegere<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"4\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#dee0d4\">14:00-14:30<\/td>\n<td><strong>Nigel Richards,<\/strong> Cardiff University, UK, <em>\u201cHidden Conformational Dynamics Controlling Ammonia Transport in Human Asparagine Synthetase\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#dee0d4\">14:30-15:00<\/td>\n<td><strong>Themis Lazaridis<\/strong>, City College of New York, USA, <em>\u201cClassical simulations with proton transfer: insights into proton channels\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#dee0d4\">15:00-15:30<\/td>\n<td><strong>Sophie Sacquin-Mora,<\/strong> CNRS, France, <em>\u201cInvestigating the dynamics of protein-protein interfaces in well structured and fuzzy complexes<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#dee0d4\">15:30-16:00<\/td>\n<td><strong>Matthias Buck<\/strong>, Case Western Reserve University, USA, \u201c<em>Learning to use AlphaFoldMultimer and variants &#8211; amazing to not so good for transmembrane proteins\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\">16:00-16:30<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Coffee Break<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"2\" bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">16:30-17:15<\/span><\/td>\n<td colspan=\"2\"><strong>Loew Lectureship<\/strong><\/p>\n<p><strong>Chair: Zoe Cournia<br \/>\n<\/strong><\/td>\n<\/tr>\n<tr>\n<td colspan=\"2\"><strong>Kennie Merz<\/strong>, Michigan State University, USA ,<em>\u201c<\/em><em>Transition Metal Modeling in Aqueous Solution\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">17:15-17:30<\/span><\/td>\n<td colspan=\"2\"><strong>Nigel Richards,<\/strong> Cardiff University, UK, <em>\u201cRemembering Peter Politzer\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">17:30-20:00<\/span><\/td>\n<td colspan=\"2\"><strong>Poster Session<\/strong><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>[\/vc_column_text][vc_empty_space][vc_column_text]<\/p>\n<table class=\"custom-table-2\" border=\"0\" width=\"100%\" cellspacing=\"3\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td style=\"text-align: center;\" colspan=\"3\" bgcolor=\"#253c58\"><span style=\"color: #ffffff;\"><strong>Wednesday 22 May 2024<br \/>\nBiomedical Research Foundation, Academy of Athens (BRFAA)<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\" width=\"15%\"><span style=\"color: #ffffff;\">09:00-12:40<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#3c8f96\"><span style=\"color: #ffffff;\"><strong>Computer-aided drug design<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong> Chair: Evi Gkeka<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"3\" bgcolor=\"#879aaf\" width=\"15%\"><\/td>\n<td bgcolor=\"#ccdddf\" width=\"15%\">09:00-09:30<\/td>\n<td width=\"70%\"><strong>Jos\u00e9 Duca, <\/strong>Novartis Institutes of Biomedical Research, USA, <em>\u201cModeling the undruggable; from the computer to the clinic\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ccdddf\" width=\"15%\">09:30-10:00<\/td>\n<td width=\"70%\"><strong>Marco De Vivo<\/strong>, Italian Institute of Technology, Italy, \u201c<em>Targeting the conserved active site of splicing machines\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ccdddf\" width=\"15%\">10:00-10:30<\/td>\n<td width=\"70%\"><strong>Thomas Mavromoustakos<\/strong>, University of Athens, Greece, <em>\u201cComputational Analysis and Drug Discovery\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\" width=\"15%\"><span style=\"color: #ffffff;\">10:30-11:00<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Coffee Break<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"4\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#ccdddf\" width=\"15%\">11:00-11:20<\/td>\n<td width=\"70%\"><strong>Minos Matsoukas,<\/strong> University of West Attica, Greece, <em>&#8220;Computational approaches in targeting GPCRs and cancer related proteins with small molecules&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ccdddf\" width=\"15%\">11:20-11:50<\/td>\n<td width=\"70%\"><strong>Serdar Durdagi<\/strong>, Bah\u00e7e\u015fehir University, Turkey, <em>\u201cDevelopment of New Virtual Screening Methods Incorporating Artificial Intelligence Approaches to Accelerate the Transition from Preclinical to Clinical Stages in Drug Development&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ccdddf\">11:50-12:20<\/td>\n<td><strong>Manos Mikros<\/strong>, University of Athens, Greece, <em>\u201cIn silico tools for the discovery and optimization of new bioactive compounds\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ccdddf\" width=\"15%\">12:10-12:.40<\/td>\n<td width=\"70%\"><strong>\u00d6zge K\u00fcrk\u00e7\u00fcoglu<\/strong>, Instabul Technical University, Turkey, <em>\u201cIn Silico Identification of Allosteric Sites and Modulators on GPCRs Using Residue Network Model and Site Identification by Ligand Competitive Saturation\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\">12:40-14:00<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Lunch Break and Poster Session<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">14:00-17:30<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#b47aa2\"><span style=\"color: #ffffff;\"><strong>Nucleic Acids<\/strong> <strong>Modeling<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Chair: Thomas Cheatham<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"4\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#ecdfe8\">14:00-14:30<\/td>\n<td><strong>Modesto Orozco<\/strong>, University of Barcelona, Spain, <em>\u201cFrontiers in molecular dynamics of nucleic acids\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ecdfe8\">14:30-15:00<\/td>\n<td><strong>Evi Gkeka<\/strong>, Sanofi, France, <em>\u201cIdentifying small-molecules binding sites in RNA conformational ensembles with SHAMAN\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ecdfe8\">15:00-15:20<\/td>\n<td><strong>Nathalie Basdevant<\/strong>, Universit\u00e9 d&#8217;Evry Paris Saclay, France, <em>\u201cDNA translocation through alpha-hemolysin nanopore using the MARTINI coarse-grained force field\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ecdfe8\">15:20-15:40<\/td>\n<td><strong>Maxime Kermarrec<\/strong>, Ecole Normale Sup\u00e9rieure de Lyon, France, <em>\u201cMapping the Radical Cation Guanine in the nucleosomal DNA using QM\/MM approaches\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\">15:40-16:00<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Coffee Break<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"3\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#ecdfe8\">16:00-16:30<\/td>\n<td><strong>Alessandra Magistrato<\/strong>, Trieste SISSA, Italy, <em>\u201cMolecular Mechanisms of RNA Metabolism\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ecdfe8\">16:30-17:00<\/td>\n<td><strong>Vlad Cojocaru<\/strong>, Universitatea Babes-Bolyai, Romania, \u201c<em>Transcription factors meet chromatin under the computational nanoscope\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ecdfe8\">17:00-17:30<\/td>\n<td><strong>Sarah Harris<\/strong>, University of Leeds UK, <em>\u201cMulti-Scale Simulations of DNA Supercoiling\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"8\" bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">17:30-18:05<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#a7be62\"><span style=\"color: #ffffff;\"><strong>Flash Talks<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Chair: Klaus Liedl<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td colspan=\"2\"><strong>Isidora Diakogiannaki<\/strong>, University of Naples Federico II, Italy, <em>&#8220;Modeling A40s Aptamer for Advancing Glioblastoma Therapy&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td colspan=\"2\"><strong>Petr Jure\u010dka<\/strong>, Palacky University Olomouc, Czech Republic, <em>&#8220;Developing Force Field for Nucleic Acids Simulations &#8211; Both Canonical and Non-canonical&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td colspan=\"2\"><strong>Gianfranco Martino<\/strong>, University of Bologna, Italy, &#8220;<em>MD simulatons identify precise and dynamic protein cooperation for the spliceosomal splicing&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td colspan=\"2\"><strong>Fethiye Aylin Sungur,<\/strong> Istanbul Technical University, Turkey, <em>\u201cA Multiscale Modelling Study to Elucidate the Citrullination Reaction of the Protein Arginine Deiminase 2 and Identifying New Hit Compounds&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td colspan=\"2\"><strong>Roxana Geanina Vasarhelyi,<\/strong> Babes-Bolyai University, Romania, <em>\u201cExploring RNA-protein interactions: from binding modes to sequence specificity through molecular docking and simulations\u201c<\/em><\/td>\n<\/tr>\n<tr>\n<td colspan=\"2\"><strong>Alessia Visigalli,<\/strong> Italian Institute of Technology, Italy, <em>&#8220;Molecular Dynamics Simulations to study translocation in Human DNA Polymerase&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td colspan=\"2\"><strong>Merve Yuce<\/strong>, Istanbul Technical University, Turkey, <em>&#8220;Identification of Potent E. coli Ribosome Inhibitors Using a Computationally Efficient Workflow&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">18.05-19:30<\/span><\/td>\n<td colspan=\"2\"><strong>ISQBP Business Meeting<\/strong><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\">20:30<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Conference dinner<\/strong><\/span><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>[\/vc_column_text][vc_empty_space][vc_column_text]<\/p>\n<table class=\"custom-table-2\" border=\"0\" width=\"100%\" cellspacing=\"3\" cellpadding=\"3\">\n<tbody>\n<tr>\n<td style=\"text-align: center;\" colspan=\"3\" bgcolor=\"#253c58\"><span style=\"color: #ffffff;\"><strong>Thursday 23 May 2024,<br \/>\nBiomedical Research Foundation, Academy of Athens (BRFAA)<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\" width=\"15%\"><span style=\"color: #ffffff;\">09:00-11:00<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#b2754d\"><span style=\"color: #ffffff;\"><strong>Biomolecular dynamics and drug discovery<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Chair: Minos Matsoukas<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"5\" bgcolor=\"#879aaf\" width=\"15%\"><\/td>\n<td bgcolor=\"#e1d7d1\" width=\"15%\">09:00-09:30<\/td>\n<td width=\"70%\"><strong>Andrea Cavalli, <\/strong> CECAM, Switzerland, Physics-based approaches to computational drug discovery<\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#e1d7d1\" width=\"15%\">09:30-10:00<\/td>\n<td width=\"70%\"><strong>Vangelis Daskalakis<\/strong>,University of Patras, Greece, \u201cCRISPR-Cas proteins: Engineering of \u201csilver-bullets\u201d in the arsenal of gene editing\u201d<\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#e1d7d1\">10:00-10:20<\/td>\n<td><strong>Nishita Mandal, <\/strong>Adam Mickiewicz University, Poland, \u201cProbing Ligand Transport Pathways in Proteins with Buried Active Sites: Insights from Coarse-Grained Molecular Dynamics Simulations\u201d<\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#e1d7d1\">10:20-10:40<\/td>\n<td><strong>Giulia Paiardi, <\/strong>Heidelberg University, Germany \u201cThe role of heparin in spike SARS-COV-2 infection: From a model for heparan sulfates to a starting structure for antivirals\u201d<\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#e1d7d1\" width=\"15%\">10:40-11:00<\/td>\n<td width=\"70%\"><strong>Alexios Chatzigoulas,<\/strong> Biomedical Research Foundation, Academy of Athens, Greece, &#8220;<em style=\"font-family: inherit; font-size: inherit;\">Predicting protein-membrane interfaces of peripheral membrane proteins using AI\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#aca89e\" width=\"15%\"><span style=\"color: #ffffff;\">11:00-11:30<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#aca89e\"><span style=\"color: #ffffff;\"><strong>Coffee Break<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">11:30-12:40<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#d0c443\"><span style=\"color: #ffffff;\"><strong>Force Field Development<\/strong><\/span><\/p>\n<p><span style=\"color: #ffffff;\"><strong>Chair: Zoe Cournia<\/strong><\/span><\/td>\n<\/tr>\n<tr>\n<td rowspan=\"3\" bgcolor=\"#879aaf\"><\/td>\n<td bgcolor=\"#ecebdf\">11:30 &#8211; 12.00<\/td>\n<td><strong>Adrian Roitberg<\/strong>, University of Florida, USA, <em>&#8220;Machine Learning Potentials for Molecular Modeling. ANAKIN, The Next Generation&#8221;<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ecebdf\">12:00-12:20<\/td>\n<td><strong>Franz Waibl,<\/strong> ETH Z\u00fcrich, Switzerland, &#8220;<em>Validating small-molecule force fields for simulation of macrocycles\u201d<\/em><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#ecebdf\">12:20-12:40<\/td>\n<td><strong>Panagiotis Koukos,<\/strong> Biomedical Research Foundation, Academy of Athens, Greece, \u201cMartini 3 force field parameters for protein lipidation post-translational modifications\u201d<\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#879aaf\"><span style=\"color: #ffffff;\">12:40-12:50<\/span><\/td>\n<td colspan=\"2\"><strong>Best talk and poster awards<\/strong><\/td>\n<\/tr>\n<tr>\n<td bgcolor=\"#5a739c\"><span style=\"color: #ffffff;\">12:50<\/span><\/td>\n<td colspan=\"2\" bgcolor=\"#5a739c\"><span style=\"color: #ffffff;\"><strong>Closing remarks and farewell &#8211; End of Conference<\/strong><\/span><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>[\/vc_column_text][\/vc_column][\/vc_row][vc_row row_type=&#8221;row&#8221; use_row_as_full_screen_section=&#8221;no&#8221; type=&#8221;full_width&#8221; text_align=&#8221;left&#8221; background_animation=&#8221;none&#8221; css_animation=&#8221;&#8221;][vc_column][vc_empty_space height=&#8221;65px&#8221;][\/vc_column][\/vc_row]<\/p>\n<\/div>","protected":false},"excerpt":{"rendered":"<p>[vc_row row_type=&#8221;row&#8221; use_row_as_full_screen_section=&#8221;no&#8221; type=&#8221;full_width&#8221; text_align=&#8221;left&#8221; background_animation=&#8221;none&#8221; css_animation=&#8221;&#8221;][vc_column width=&#8221;1\/4&#8243;][\/vc_column][vc_column width=&#8221;1\/2&#8243;][vc_empty_space][\/vc_column][vc_column width=&#8221;1\/4&#8243;][\/vc_column][\/vc_row][vc_row row_type=&#8221;row&#8221; use_row_as_full_screen_section=&#8221;no&#8221; type=&#8221;full_width&#8221; text_align=&#8221;left&#8221; background_animation=&#8221;none&#8221; css_animation=&#8221;&#8221;][vc_column][vc_column_text] Sunday, 19 May 2024 Academy of Athens, Central Building, East Conference Room 16:00-18:00 Registration 18:00 Welcome Remarks:\u00a0 Zoe Cournia (ISQBP President), Lucas Papademos (President of the Board, Biomedical Research&#8230;<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2144","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/isqbp.org\/isqbp2024.org\/wp-json\/wp\/v2\/pages\/2144","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/isqbp.org\/isqbp2024.org\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/isqbp.org\/isqbp2024.org\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/isqbp.org\/isqbp2024.org\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/isqbp.org\/isqbp2024.org\/wp-json\/wp\/v2\/comments?post=2144"}],"version-history":[{"count":86,"href":"https:\/\/isqbp.org\/isqbp2024.org\/wp-json\/wp\/v2\/pages\/2144\/revisions"}],"predecessor-version":[{"id":2258,"href":"https:\/\/isqbp.org\/isqbp2024.org\/wp-json\/wp\/v2\/pages\/2144\/revisions\/2258"}],"wp:attachment":[{"href":"https:\/\/isqbp.org\/isqbp2024.org\/wp-json\/wp\/v2\/media?parent=2144"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}