BPS2026 Program Book

2354-Pos Board B312 INVESTIGATING HDAC3 INTERACTIONS WITH HDAC4. Narayan Gautam , Sophia Wang, Prem P. Chapagain, Narayan P. Adhikari, Purushottam B. Tiwari 2355-Pos Board B313 CATMD: COMPREHENSIVE ANALYSIS TOOLKIT FOR MOLECULAR DY NAMICS ANALYSIS. Khoa Ngo , Igor V. Vorobyov, Colleen E. Clancy 2356-Pos Board B314 A PHYSICS-BASED COMPUTATIONAL APPROACH FOR ABSOLUTE BIND ING AFFINITY CALCULATIONS: A HEMAGGLUTININ-65C6 ANTIBODY APPLICATION. Stephanie M. Sauve , Hope Woods, Mahmoud Moradi 2357-Pos Board B315 INVESTIGATING THE FREE ENERGY GATING LANDSCAPE OF TMEM16F THROUGH MOLECULAR DYNAMICS SIMULATION. Omar E. Alvarenga- -Cruz , Maria Margarida Gil dos Santos Silva Rosa, George Khelashvili, Alessio Accardi 2358-Pos Board B316 ABSOLUTE PHYSICS-BASED BINDING FREE ENERGY ESTIMATION OF ANTIBODY-ANTIGEN COMPLEXES. Stephanie M. Sauve, Hope Woods, Mahmoud Moradi 2359-Pos Board B317 GRAPH NEURAL NETWORKS FOR EXPLORING COMPLEX BIOLOGICAL MECHANISMS. Mohd Ahsan , Chinmai Pindi, Giulia Palermo 2360-Pos Board B318 PREDICTING HYDROPHOBICITY OF SHORT PEPTIDES VIA MOLECULAR DYNAMICS AND ALCHEMICAL FREE ENERGY SIMULATIONS. Asal Behzadnezhad , Soheil Jamali, Mahmoud Moradi 2361-Pos Board B319 CHARACTERIZING INTERACTIONS BETWEEN GLYCOPROTEINS AND RNA AT THE LIPID MEMBRANE INTERFACE. Viviana Monje , Horacio V. Guz man 2362-Pos Board B320 VMD2 MEMBRANE WIZARD: STREAMLINED MEMBRANE-PROTEIN SYSTEM BUILDING WITH ENHANCED LIPID MODELS. Cade Duckworth , Emad Tajkhorshid 2363-Pos Board B321 PROTEIN BINDING LANDSCAPES WITH ENHANCED SAMPLING-DRIVEN COARSE-GRAINING. Chengxi Yang , Chengyu Kuang, Weizhi Xue, Dovydas Vasiliauskas, Gregory A. Voth 2364-Pos Board B322 UNRAVELING METABOLITE TRANSPORT PATHWAYS IN BACTERIAL MICROCOMPARTMENTS USING ENHANCED SAMPLING. Neetu S. Yadav , Josh V. Vermaas 2365-Pos Board B323 FROM STRUCTURE TO MOTION: NEXT-GENERATION BIOMOLECULAR VISUALIZATION WITH VMD 2.0. Diego E. Barreto Gomes , Shao-Chian Chen, Barry Isralewitz, John Stone, Emad Tajkhorshid, Rafael C. Bernardi 2366-Pos Board B324 MAKING LIGANDS TITRATABLE: EXTENDING CPHMD WITH DRUG BIND ING. Stanislav Cherepanov , Raheel Sarwar, Charles L. Brooks 2367-Pos Board B325 SINGULARITY-FREE FORCE FIELDS FOR FREE ENERGY PERTURBATION: A NEW FRAMEWORK FOR ROBUST ALCHEMICAL SIMULATIONS. Zhen Huang , Yong Duan, Xiongwu Wu, Ray Luo

2368-Pos Board B326 FREE ENERGY CALCULATIONS ENHANCED BY DENOISING DIFFUSION PROBABILISTIC MODEL FOR MEMBRANE PORE FORMATION. Jessica Bodosa , Richard W. Pastor 2369-Pos Board B327 Travel Award Winner TEACHING A NICOTINE-EATING ENZYME TO BREATHE: A COMPUTA TIONAL INVESTIGATION INTO THE EVOLUTION OF OXIDASE ACTIVITY IN FLAVOENZYMES. Parth R. Bandivadekar , Surl-Hee Ahn 2370-Pos Board B328 ROLE OF POLARIZATION IN BALANCING LOCAL AND DISTANT INTERAC TIONS OF MG 2+ IONS IN SOLUTION. Giorgio Schillaci , Julian A. Melendez, MATTHEW W. SAUNDERS, Irene Gutierrez, Sameer Varma 2371-Pos Board B329 DECIPHERING RETINAL ORIENTATION AND DYNAMICS IN RHODOPSIN WITH DEUTERIUM NMR AND QUANTUM MECHANICAL CALCULA TIONS. Soleil R. Chung , Shiv Shukla, Lauren E. Thaller, Suchithranga M.D.C. Perera, Andrey V. Struts, Michael F. Brown 2372-Pos Board B330 RECOVERING EQUILIBRIUM STATISTICS FROM VITRIFIED CRYO-EM SAM PLES. Louis G. Smith , Robert Clark, Miro A. Astore, Sonya M. Hanson 2373-Pos Board B331 USING STRUCTURE-BASED SIMULATIONS TO REVEAL THE PHYSICAL CHEMICAL BASIS OF RIBOSOME DYNAMICS. George Wanes , Paul C. Whitford Computational Methods and Machine Learning, Artificial Intelligence, and Bioinformatics III (Boards B332 - B361) 2374-Pos Board B332 WHAT CAN A MACHINE LEARN FROM A FORCE-FIELD? Jonathan Hungerland , Lan Yang, James C. Gumbart, Ilia A. Solov’yov 2375-Pos Board B333 SIMULTANEOUS POSITIVE AND NEGATIVE COOPERATIVITY IN A DYNEIN SUB-COMPLEX UNVEILED VIA HIERARCHICAL BAYESIAN ANALYSIS OF DOZENS OF ISOTHERMS AND A SEVEN-STATE MODEL. Douglas R. Walker , Lisa Otten, Mukhtar O. Idris, Brittany Lasher, Daniel M. Zucker man, Elisar J. Barbar 2376-Pos Board B334 KASSPER: KINASE ACTIVE SITE STRUCTURE PREDICTOR USING LAN GUAGE MODELS. Wonkyeong Jang 2377-Pos Board B335 AN AI-BASED ALL-ATOM NONLINEAR MORPHING METHOD (MOVE-DM VER.3.0) FOR BIOMOLECULAR STRUCTURAL CHANGES USING MD SIMU LATION DATA. Naoyuki Miyashita , Yoshihiro Kashiyama 2378-Pos Board B336 Travel Award Winner MODEL-BASED IMAGE ANALYSIS PIPELINE FOR LIVE CELL IMAGING OF CELL-CYCLE AND KINASE ACTIVITY DYNAMICS. Anand P. Singh , Zeliha Kilic, Daniel Terry, Scott C. Blanchard 2379-Pos Board B337 A MODULAR FRAMEWORK FOR TUNABLE HYBRID MODELING OF CAL CIUM SIGNALING DYNAMICS. Ryan Speitel

W E D N

E S

D A Y

165