BPS2026 Program Book

214-Pos Board B26 A MINOR CHEMICAL MODIFICATION CAN CHANGE LIGAND-PROTEIN RECOGNITION. Vaida Paketuryte-Latve, Audrius Zakšauskas, Virginija Dudutiene, Asta Zubriene, Daumantas Matulis 215-Pos Board B27 BAYESIAN REFINEMENT OF ALPHAFOLD MODELS FOR ACCURATE SMALL MOLECULE DOCKING. Samiran Sen , Samuel Hoff, Tatiana Morozova, Vincent Schnapka, Massimiliano Bonomi 216-Pos Board B28 CHARACTERIZING THE DESMOPLAKIN-DRUG INTERACTION USING NMR SATURATION TRANSFER DIFFERENCE EXPERIMENTS. Brian Getty 217-Pos Board B29 GLYCAN TARGETING LECTINS AS BROAD ANTIVIRALS AGAINST FLAVIVI RUS NS1. Emerson Hall , Vasiliya Kril, Scott Biering, Alex J. Guseman 218-Pos Board B30 NOVEL COMPLEMENT PROTEIN 5 INHIBITORS AS CANDIDATE THERAPIES FOR SEPSIS. Lauren E. Reid , Rhicha Rupakheti, Bill Miller 219-Pos Board B31 DISCOVERY OF NOVEL VGLUT INHIBITORS THROUGH STRUCTURE BASED VIRTUAL SCREENING, MOLECULAR DYNAMICS SIMULATIONS, AND EXPERIMENTAL VALIDATION. Abdolkarim Farrokhzadeh , Vishnu G. Ghani, Poonam Dhankhar, Farideh Badichi Akher, Olga Boudker 220-Pos Board B32 TARGETING THE LIPOAMIDE BINDING SITE OF PYRUVATE DEHYDRO GENASE KINASE THROUGH STRUCTURE-BASED VIRTUAL SCREENING WITH EXPERIMENTAL VALIDATION. Michael Moxley , Noah Shackelford, Brandon Hollister, Allen Thomas 221-Pos Board B33 CHARACTERIZATION OF METAL ION INFLUENCE ON GSDMD. Elizabeth Helgason , Gozde Ulas, Przemyslaw Dutka 222-Pos Board B34 Travel Award Winner DETERMINATION OF CARBONIC ANHYDRASE IX INHIBITOR K D IN LIVE CANCER CELLS. Agne Kvietkauskaite , Jurgita Matuliene, Gediminas Žvinys, Agne Petrosiute, Edita Capkauskaite, Daumantas Matulis 223-Pos Board B35 STRUCTURE-BASED MODULATION OF VINCULIN ACTIVITY TO REGULATE FOCAL ADHESION STABILITY. Jonathan Essuman , Petra Fromme 224-Pos Board B36 COMPUTATIONAL STUDY OF SMALL MOLECULES TARGETING COMPLE MENT PROTEIN 5 (C5) AS POTENTIAL TREATMENT FOR INFLAMATORY DISORDERS. Pablo Andrade , Mohammed Ayan Mahmood 225-Pos Board B37 SEQUENTIAL BINDING PATHWAYS OF SMALL MOLECULE ACTIVATORS OF PP2A REMODEL THE PR65 SCAFFOLD TO PROMOTE HOLOENZYME AS SEMBLY. Sema Zeynep Yilmaz , Anupam Banerjee, Satyaki Saha, Michael Ohlmeyer, Reuven Gordon, Laura S. Itzhaki, Ivet Bahar, Mert Gur 226-Pos Board B38 CHARACTERIZING SMALL MOLECULE/DESMOPLAKIN INTERACTIONS THAT PREVENT PROTEIN DEGRADATION. Lucille McGinnis , Juana F. Al Anbari 227-Pos Board B39 DEVELOPING NOVEL INHIBITORS FOR STRIATAL-ENRICHED TYROSINE PHOSPHATASE (STEP) USING COMPUTATIONAL METHODS. Dagmawit Kebede , Haleluya Merga, Makda Gebreegziabher, Bill Miller

228-Pos Board B40 EXAMINING THE INTERACTION BETWEEN INTRINSICALLY DISORDERED PROTEINS AND SMALL MOLECULES USING MOLECULAR DYNAMICS SIMULATIONS. Qi Jorgensen , Gregory Dignon 229-Pos Board B41 BIOPHYSICAL CHARACTERIZATION OF METAL BINDING IN THE PPC FAM ILY. Julia Flisiak , Sophia Gross, Tyler Brittain, Oleksandr Kokhan 230-Pos Board B42 IN SILICO INVESTIGATION OF PFAS EFFECTS ON REPRODUCTION AND GROWTH IN FRESHWATER ORGANISMS. Rana Massoud , Semiha Kevser Bali 231-Pos Board B43 ALL-ATOM SIMULATIONS REVEAL CATIONIC PEPTIDE ACTIVATION OF THE BRADYKININ TYPE 2 RECEPTOR. Dustin Hoang , Akarsh Kumar Dash, Kevin Beier, Alvin Yu 232-Pos Board B44 19 F NMR TO PROBE THE CRYPTIC POCKET IN ‘UNDRUGGABLE’ RAS LIKE GTPASES. Fatema Bhinderwala , Christina M. Monnie, Angela M. Gronenborn 233-Pos Board B45 APPLICATION OF MOLECULAR DYNAMICS FOR DEVELOPMENT OF THERAPEUTICS AGAINST OPIOID OVERDOSE. Emily N. Weed-Nichols (Robinson) , Alexander Crook, Israel Burnell, Paulina Getsy, James M. Seckler, Stephen Lewis, Alan Grossfield 234-Pos Board B46 FUNCTIONAL THERMODYNAMICS GOVERN THE LIGAND INTERACTIONS WITH HUMAN CYTOSOLIC TRANSPORT PROTEINS. Sebastian Michler , Christian Schwieger, Florian Arndt Schoeffmann, Dariush Hinderberger 235-Pos Board B47 ISOMERS OF COMMON COMPATIBLE OSMOLYTES ARE NOT OSMO LYTIC. Christina M. Othon , Beatrice Oey, Ximena Juarez Martinez, Sean Rath, Erika Taylor, Patrick Willoughby 236-Pos Board B48 UTILIZING ALPHAFOLD2 MULTI-STATE MODELING FOR IMPROVING STRUCTURE-BASED DRUG DISCOVERY. Woong-Hee Shin , Jinung Song, Wonkyeong Jang, Juyong Lee 237-Pos Board B49 Travel Award Winner DECODING PLD3: STRUCTURAL AND FUNCTIONAL DISCOVERIES WITH THERAPEUTIC POTENTIAL FOR ALZHEIMER’S DISEASE. Maria Eleni Georgopoulou , Kenta Ishii, Stefan Hermans, Tracy Nero, Nancy Hancock, Gabriela Crespi, Michael Gorman, Claire Weekley, Emma van der West huizen, Michael Parker 238-Pos Board B50 MOLECULAR MODELING AND MACHINE LEARNING APPROACHES IN BETTER UNDERSTANDING OF (PRO)CATHEPSIN-GLYCOSAMINOGLYCAN INTERACTIONS. Krzysztof K. Bojarski 239-Pos Board B51 UNWINDING OF TRANSMEMBRANE HELIX-1 IS CRITICAL FOR DRUG EX PORT IN P-GLYCOPROTEIN. Nghi Tran , Lesly J. Ortiz Joya, Arne Moeller, Qinghai Zhang, Ina Urbatsch 240-Pos Board B52 NEURALBIND: SCALING AND DIVERSIFYING BINDING AFFINITY DATA VIA CO-FOLDING. Wei-Tse Hsu , Savva Grevtsev, Thomas Douglas, Aniket Magarkar, Philip C. Biggin

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