BPS2024 Full Program & Abstracts

Computational Methods and Machine Learning, Arti ficial Intelligence, and Bioinformatics III (Boards B459 - B486) 3067-Pos Board B459 Travel Award Winner GLOBAL COMPUTATIONAL ANALYSES OF APEX PROXIMITY BIOTINYL ATION DATA REVEAL DISTINCT TRAFFICKING RULES OF CHEMOKINE RECEPTORS CCR2 AND CCR5. Alexis Lona , Tracy Handel, Irina Kufareva 3068-Pos Board B460 SIMULATED EVOLUTION OF OPTIMAL NETWORK HAMILTONIAN MODELS FOR 5 AMYLOID FIBRIL TOPOLOGIES USING A GENETIC ALGO RITHM. Gianmarc Grazioli , Andy Tao, Asia Pham 3069-Pos Board B461 IMAGE SEGMENTATION AND CONTROL OF FREEFORM 3D ICE PRINTING WITH COMPUTER VISION. Andres A. Garcia Rubio , Akash Garg, Feimo Yang, Lu Li, Burak Ozdoganlar, Philip R. LeDuc 3070-Pos Board B462 RIGOROUS AND REPRODUCIBLE COMPUTATIONAL ENZYMOLOGY: THE RINRUS SOFTWARE TOOLKIT. Nathan J. DeYonker 3071-Pos Board B463 PREDICTING PROTEIN CONFORMATIONAL ENSEMBLES USING DEEP GENERATIVE MODELS. Shrishti Barethiya , Jian Huang, Jianhan Chen 3072-Pos Board B464 MACHINE LEARNING MODELS FOR PREDICTING REACTIVITIES OF CHLO ROACETAMIDES. Craig A. Peeples , Ruibin Liu, Jana Shen 3073-Pos Board B465 Travel Award Winner MANY-BODY EFFECTS IN MACHINE-LEARNED MOLECULAR SURFACE PREDICTIONS. Yongxian Wu , Qiang Zhu, Ray Luo 3074-Pos Board B466 DETECTION OF DECIDUAL VASCULOPATHY USING MULTIRESOLUTION HIERARCHICAL NEURAL NETWORK. Mangalam Sahai , Lauren Skvarca, Mustafa Yousif, Liron Pantanowitz, Jonathan Cagan, Philip R. LeDuc 3075-Pos Board B467 PROTEIN P K A PREDICTIONS WITH MACHINE LEARNING. Mingzhe Shen , Ruibin Liu, Jana Shen 3076-Pos Board B468 AI-ASSISTED CLASSIFICATION OF AVM ENDOTHELIAL CELL PHENOTYPES BASED ON DYNAMIC FEATURES. Seokhoon Ham , Minwoo Kang, Chan hong Min, Ho Yun Chung, Jennifer H. Shin 3077-Pos Board B469 AN EPISTATIC MODEL OF SEQUENCE EVOLUTION GENERATES EVOLVED SEQUENCES WITH IN VIVO ANTIBIOTIC FUNCTIONALITY. Faruck Morcos , Sophia Alvarez, Charisse Nartey, Jose A. De la Paz 3078-Pos Board B470 Travel Award Winner MULTI-OBJECTIVE MACHINE LEARNING FOR DESIGNING ENZYME COFACTOR SPECIFICITY. Megan K. Taylor , Yun Su, Brian F. Pfleger, Philip Board B471 UNRAVELING DRUG DISSOCIATION KINETICS THROUGH STATE PREDIC TIVE INFORMATION BOTTLENECK BASED ENHANCED SAMPLING. Sue min Lee , Dedi Wang, Pratyush Tiwary 3080 -Pos Board B472 LOCALIZATION ATOMIC FORCE MICROSCOPY FOR FLEXIBLE MEMBRANE PROTEINS. Creighton Lisowski , Gavin King, Ioan Kosztin A. Romero 3079-Pos

3053-Pos Board B445 UNDERSTANDING THE PHASE BEHAVIOR OF CHARGED PEPTIDES. Tania Rajpersaud , Nadzeya Fliaha, Sara Tabendeh, Lorraine Leon, Sharon M. Loverde 3054-Pos Board B446 A SEARCH FOR ANTI-SARS-COV-2 COMPOUNDS FOR THE TREATMENT OF COVID-19 INFECTION USING CHEMICAL SIMILARITY ANALYSIS. Siwar Khasawneh , Roshan Paudel 3055-Pos Board B447 ASSESSING CELL-PENETRATING-PEPTIDE POTENTIAL USING COMPU TATIONAL ELECTROPHYSIOLOGY. Eric Catalina-Hernandez , Mohsen Habibnia, Mario López-Martín, Alex Peralvarez-Marin 3056-Pos Board B448 FULLY AUTOMATED FREE-ENERGY RANKING OF COMPOUNDS IN DRUG DISCOVERY USING DOCKING AND MOLECULAR DYNAMICS. Sebastian Wingbermühle , Tatiana Shugaeva, Erik R. Lindahl 3057-Pos Board B449 HOW DO LASSO PEPTIDES FOLD? Xuenan Mi , Diwakar Shukla 3058-Pos Board B450 CHARACTERIZING THE ELECTRONIC IMPACT OF PHOSPHORYLATION ON GSXS TETRAPEPTIDES. Candace Miller , Laura I. Gil Pineda, Justin A. Lemkul 3059-Pos Board B451 MODELING THE ELASTIC PROPERTIES OF SOFT MATERIALS FROM MOLECULAR DYNAMICS SIMULATIONS. Andrew L. Lewis , Benjamin E. Himberg, Juan M. Vanegas 3060-Pos Board B452 MOLECULAR DYNAMICS OF THE CHAPERONE PEPTIDE MINI-ΑA CRYSTALLIN, AND ITS INTERACTION WITH HUMAN ΓS-CRYSTALLIN. Cart er T. Butts , Rachel W. Martin 3061-Pos Board B453 HOW WELL DO MOLECULAR DYNAMICS SIMULATIONS MODEL THE UN FOLDED STATES OF SMALL PROTEINS? David Wang , Layne B. Frechette, Robert B. Best 3062-Pos Board B454 ESTABLISHING THE ROLE OF STRUCTURE AND DYNAMICS IN RADIA TION BRIGHTENING FROM SUPER-FLUORESCENT VIRUS-LIKE PARTI CLES. Rasanjali L. Ranawaka , Peter Eugene Jones, Bogdan Dragnea, Jodi A Hadden-Perilla 3063-Pos Board B455 ADVANCING G-QUADRUPLEX DRUG TARGETING THROUGH POLARIZ ABLE SIMULATIONS AND SILCS. Haley M. Michel , Siena M. Morlatt, Justin A. Lemkul 3064-Pos Board B456 INVESTIGATING POTENTIAL DRUG TARGETS IN THE PIM1 PROMOTER G-QUADRUPLEX. Rebekah Fogarty , Haley Michel, Justin A. Lemkul 3065-Pos Board B457 COMPUTATIONAL ANALYSIS OF PHOTOPHYSICAL CHANGES OF OLIGO MERIC P -PHENYLENE ETHYNYLENE SENSORS UPON BINDING TO AMYLOID-Β AGGREGATES. Benjamin P. Fetrow , David G. Whitten, Wil liam P. Bricker, Eva Y. Chi 3066-Pos Board B458 INSIGHTS INTO THE ELECTRONIC AND STRUCTURAL PROPERTIES OF CELLULOSE AND AMYLOSE: A COMPARATIVE FORCE FIELD STUDY. Esmat Mohammadi , Justin A. Lemkul

W E D N

E S

D A Y

169