This list will be updated as additional presenters are confirmed.
| Atanu Acharya, Syracuse University | |||
| Building Cheaper Computational Tools to Model Electron Transfer Processes in Biochemistry | |||
| Miro Astore, Flatiron Institute | |||
| Probing conformational heterogeneity of TRPV1: A comparison of state-of-the-art methods in cryo-EM | |||
| Alexander Bryer, University of Delaware |
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| Human factors modulate the HIV-1 capsid mechanoelastic properties during nuclear import. | |||
| Lorenzo Casalino, University of California, San Diego | |||
| Harnessing molecular simulations to design stabilized SARS-CoV-2 S2 antigens | |||
| Hemani Chhabra, University of Illinois at Urbana-Champaign | |||
| Strand stories – Understanding ssDNA dynamics using all-atom MD simulations guided via high throughput FRET. | |||
| Eric Chen, New York University | |||
| Conformational Selection for Allosteric Docking: Case Study with CDK2 | |||
| Vinicius Contessoto, Rice University | |||
| Interphase chromosomes of the Aedes aegypti mosquito are liquid crystalline and can sense mechanical cues | |||
| Flavia Maria Galeazzi, Brown University | |||
| Rapid prediction of protein tyrosine kinase conformational ensembles by combining machine learning predictions with enhanced sampling simulations | |||
| Julie Gardella, New York University | |||
| Estimating the transplacental transfer of plastic production chemicals using machine learning and in vitro assays with human trophoblast cells to understand toxicity | |||
| Kuntal Ghosh, University of Chicago | |||
| Embedding quantum mechanics and neural network based force fields into a coarse-grained environment | |||
| Alan Ianeselli, Yale University | |||
| A novel Discard-and-Restart MD algorithm for the efficient sampling of realistic protein transition states and enhance structure based drug discovery | |||
| Charlotte Infante, New York University | |||
| Unifying pKa and Protonation Prediction with T5Chem-pKa | |||
| Lauren Intravaia, University of Massachusetts Chan Medical School | |||
| Elucidating complex mechanisms of HIV-1 protease inhibition and resistance with molecular dynamics and machine learning | |||
| Yeonji Ji, City University of New York | |||
| Solvation Thermodynamics Barriers to Binding Site Formation | |||
| Shintaroh Kubo, University of Tokyo |
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| Investigating Rotational Symmetry Discrepancies between FO and F1 in FOF1 ATPase: A Coarse-Grained MD Simulation Approach | |||
| Zilong Li, New York University |
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| Hi-BDiSCO: Folding 3D Mesoscale Genome Structures from Hi-C Data using Brownian Dynamics | |||
| Zhuoyi Liu, Yale University | |||
| The minimum and optimal restraints in FRET-assisted protein structural modeling | |||
| Zhuoran Long, Yale University |
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| Dynamic Structures and Functional Roles of Water in Photosystem II Water Channels Investigated with Molecular Dynamics | |||
| Sheeba Malik, University of Tennessee/Oak Ridge National Laboratory | |||
| Decoding Anomalous Diffusion in Frequency Space: Insights into Bilayer Phase Transitions | |||
| Federica Maschietto, New York University |
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| Mapping Allosteric Signals to Manipulate Catalytic Activity | |||
| Gabriel Monteiro da Silva, Brown University |
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| Accelerating Convergence in Enhanced Sampling Simulations by Predicting Protein Conformational Ensembles | |||
| Myongin Oh, Weill Cornell Medicine | |||
| Deciphering the molecular mechanisms of STRA6-mediated retinol transport | |||
| Rutika Patel, Graduate Center, City University of New York | |||
| Conformational dynamics of Histone H2B tails using molecular dynamics simulation and Markov state model | |||
| Stephanie Portillo, New York University |
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| Implicit Modeling of Protein Binding to Chromatin Fibers | |||
| Maria Margarida Rosa, Weill Cornell Medicine | |||
| Automating Collective Variable Discovery from Molecular Dynamics Simulations using Machine Learning | |||
| Subarna Sasmal, New York University | |||
| Quantifying Unbiased Conformational Ensembles from Biased Simulations Using ShapeGMM | |||
| Mohamed Shehata, University of California, San Diego | |||
| Navigating Protein Design with Confidence: Leveraging Alchemical Free Energy Calculations | |||
| Arjun Singh, Rutgers University, New Brunswick | |||
| Proteins in Phase: Unveiling the Role of IDPs and Structured Proteins in Biomolecular Condensates | |||
| Yudan Shi, University of Tennessee, Knoxville | |||
| A Comparative Analysis of TCR Structure Prediction Tools | |||
| Md. Raihan Uddin, City College of New York |
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| Using Monte Carlo Microstates to Follow Proton Transport in Complex I | |||
| Christina Vilchez, North Carolina State University |
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| Molecular Modeling of Self-assembly of Nucleic Acid NanoParticles (NANPs) | |||
| Yang Wang, Boston College | |||
| Interplay of steric and diffuse ion effects regulates the final stages of aminoacyl-tRNA accommodation |
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| Song Xia, New York University | |||
| Normalized Protein-Ligand Distance Likelihood Score Incorporating Explicit Metal Ions and Ligand Conformation Stability | |||
| Dariia Yehorova, Georgia Institute of Technology |
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| Key Interaction Networks (KIN): Unveiling Evolutionarily Conserved Interactions in Beta-Lactamases | |||
| Yan Yu, Oak Ridge National Laboratory |
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| Enhanced biomass pellet properties upon deep eutectic solvent pretreatment and their molecular origins | |||
