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Dissecting mechanisms of hyperarousal in autism and related disorders using the Simons Sleep Project

Funded Work

Gravity Follows Newton’s and Einstein’s Rules, Even at Cosmic Scales

April 15, 2026

Scientists Capture Superconductivity’s ‘Dancing Pairs’ for First Time, Filling Gap in Decades-Old Theory

April 15, 2026

How SURFiN Fellowships Jump-Started These 3 Neuroscience Students’ STEM Careers

March 18, 2026

Results

  1. MIMIC: A Generative Multimodal Foundation Model for Biomolecules

    Publication
    We introduce MIMIC a generative multimodal foundation model trained across biomolecular sequences 3D structures and functional assays. MIMIC performs unified representation learning and conditional generation across nucleic acids …
  2. CryoJAX: a cryo-electron microscopy image-simulation library in JAX

    Publication
    While cryo-electron microscopy (cryo-EM) has come to prominence in the last decade due to its ability to resolve biomolecular complexes at atomic resolution, advancements in experimental …
  3. cryoJAX: A Cryo-electron Microscopy Image Simulation Library In JAX

    Publication
    While cryo-electron microscopy (cryo-EM) has come to prominence in the last decade due to its ability to resolve biomolecular complexes at atomic resolution, advancements in experimental …
  4. Comparing cryo-EM methods and molecular dynamics simulation to investigate heterogeneity in ligand-bound TRPV1

    Publication
    Cryogenic electron microscopy (cryo-EM) has emerged as a powerful method for resolving the structure of biological macromolecules. Recently, several computational methods have been developed to study the …
  5. Comparing cryo-EM methods and molecular dynamics simulation to investigate heterogeneity in ligand-bound TRPV1

    Publication
    Cryogenic electron microscopy (cryo-EM) has emerged as a powerful method for resolving the structure of biological macromolecules. Recently, several computational methods have been developed to study the …
  6. Error Breakdown and Sensitivity Analysis of Dynamical Quantities in Markov State Models

    Publication
    Markov state models (MSMs) are widely employed to analyze the kinetics of complex systems. But despite their effectiveness in many applications, MSMs are prone to systematic or statistical …
  7. Error Breakdown and Sensitivity Analysis of Dynamical Quantities in Markov State Models

    Publication
    Markov state models (MSMs) are widely employed to analyze the kinetics of complex systems. But despite their effectiveness in many applications, MSMs are prone to systematic or statistical …
  8. The Determinant Ratio Matrix Approach to Solving 3D Matching and 2D Orthographic Projection Alignment Tasks

    Publication
    Pose estimation is a general problem in computer vision with wide applications. The relative orientation of a 3D reference object can be determined from a 3D rotated version …
  9. Multi-scale simulations of MUT-16 scaffold protein phase separation and client recognition

    Publication
    … understanding of MUT-16 phase separation and subsequent MUT-8 recruitment, key processes in assembling Mutator foci that drive RNA silencing in C. elegans.
  10. Multi-scale simulations of MUT-16 scaffold protein phase separation and client recognition

    Publication
    … understanding of MUT-16 phase separation and subsequent MUT-8 recruitment, key processes in assembling Mutator foci that drive RNA silencing in C. elegans.
  11. The Inaugural Flatiron Institute Cryo-EM Conformational Heterogeneity Challenge

    Publication
    … all participants help chart a path forward for the improvements of heterogeneity methods for cryo-EM and for future challenges to validate these new methods as they …
  12. The Inaugural Flatiron Institute Cryo-EM Conformational Heterogeneity Challenge

    Publication
    … all participants help chart a path forward for the improvements of heterogeneity methods for cryo-EM and for future challenges to validate these new methods as they …
  13. cryoJAX: A Cryo-electron Microscopy Image Simulation Library In JAX

    Publication
    While cryo-electron microscopy (cryo-EM) has come to prominence in the last decade due to its ability to resolve biomolecular complexes at atomic resolution, advancements in experimental …
  14. DRaM-LHM: A Quaternion Framework for Iterative Camera Pose Estimation

    Publication
    We explore a quaternion adjugate matrix-based representation for rotational motion in the Perspective-n-Point (PnP) problem. Leveraging quadratic quaternion terms within a Determinant Ratio Matrix (DRaM …
  15. DRaM-LHM: A Quaternion Framework for Iterative Camera Pose Estimation

    Publication
    We explore a quaternion adjugate matrix-based representation for rotational motion in the Perspective-n-Point (PnP) problem. Leveraging quadratic quaternion terms within a Determinant Ratio Matrix (DRaM …
  16. seekrflow: Towards end-to-end automated simulation pipeline with machine-learned force fields for accelerated drug-target kinetic and thermodynamic predictions

    Publication
    Accurate prediction of drug-target binding and unbinding kinetics and thermodynamics is essential for guiding drug discovery and lead optimization. However, traditional atomistic simulations are often too computationally …
  17. seekrflow: Towards end-to-end automated simulation pipeline with machine-learned force fields for accelerated drug-target kinetic and thermodynamic predictions

    Publication
    Accurate prediction of drug-target binding and unbinding kinetics and thermodynamics is essential for guiding drug discovery and lead optimization. However, traditional atomistic simulations are often too computationally …
  18. Study of Protein-Protein Interactions in Septin Assembly: Multiple amphipathic helix domains cooperate in binding to the lipid membrane

    Publication
    Septins are a conserved family of cytoskeletal proteins known for sensing micron-scale membrane curvature via amphipathic helix (AH) domains. While cooperative interactions in septin assembly have been …
  19. Study of Protein-Protein Interactions in Septin Assembly: Multiple amphipathic helix domains cooperate in binding to the lipid membrane

    Publication
    Septins are a conserved family of cytoskeletal proteins known for sensing micron-scale membrane curvature via amphipathic helix (AH) domains. While cooperative interactions in septin assembly have been …
  20. Microtubules in Martini: Parameterizing a heterogeneous elastic-network towards a mechanically accurate microtubule

    Publication
    Microtubules are essential cytoskeletal filaments involved in cell motility, division, and intracellular transport, exhibiting complex structural dynamics governed by diverse biophysical factors. Atomistic simulations of microtubule assemblies remain …
  21. Microtubules in Martini: Parameterizing a heterogeneous elastic-network towards a mechanically accurate microtubule

    Publication
    Microtubules are essential cytoskeletal filaments involved in cell motility, division, and intracellular transport, exhibiting complex structural dynamics governed by diverse biophysical factors. Atomistic simulations of microtubule assemblies remain …
  22. RocketSHP: Ultra-fast Proteome-scale Prediction of Protein Dynamics

    Publication
    Proteins are dynamic molecules that depend on conformational flexibility to carry out functions in the cell, yet despite significant advances in the modeling of static protein structure, prediction …
  23. RocketSHP: Ultra-fast Proteome-scale Prediction of Protein Dynamics

    Publication
    Proteins are dynamic molecules that depend on conformational flexibility to carry out functions in the cell, yet despite significant advances in the modeling of static protein structure, prediction …
  24. ExEnDiff: An Experiment-Guided Diffusion Model for Protein Conformational Ensemble Generation

    Publication
    Understanding protein conformation is key to understanding their function. Importantly, most proteins adopt multiple conformations with nontrivial ensemble distributions that change depending on their environment to perform functions …
  25. ExEnDiff: An Experiment-Guided Diffusion Model for Protein Conformational Ensemble Generation

    Publication
    Understanding protein conformation is key to understanding their function. Importantly, most proteins adopt multiple conformations with nontrivial ensemble distributions that change depending on their environment to perform functions …
  26. Charge distribution and helicity tune the binding of septin's amphipathic helix domain to membranes

    Publication
    Amphipathic helices (AHs) are secondary structures that can facilitate binding of proteins to the membrane by folding into a helix with hydrophobic and hydrophilic faces that interact with …
  27. Charge distribution and helicity tune the binding of septin's amphipathic helix domain to membranes

    Publication
    Amphipathic helices (AHs) are secondary structures that can facilitate binding of proteins to the membrane by folding into a helix with hydrophobic and hydrophilic faces that interact with …
  28. InstaMap: instant-NGP for cryo-EM density maps

    Publication
    Despite the parallels between problems in computer vision and cryo-electron microscopy (cryo-EM), many state-of-the-art approaches from computer vision have yet to be adapted …
  29. Recent Advances in Membrane Protein Simulations

    Publication
    Simulating membrane proteins accurately combines two challenges into one: properly capturing the structure and dynamics of proteins as well as correctly representing the membrane environment in which they …
  30. The ManifoldEM method for cryo-EM: a step-by-step breakdown accompanied by a modern Python implementation

    Publication
    Resolving continuous conformational heterogeneity in single-particle cryo-electron microscopy (cryo-EM) is a field in which new methods are now emerging regularly. Methods range from traditional statistical …
  31. The ManifoldEM method for cryo-EM: a step-by-step breakdown accompanied by a modern Python implementation

    Publication
    Resolving continuous conformational heterogeneity in single-particle cryo-electron microscopy (cryo-EM) is a field in which new methods are now emerging regularly. Methods range from traditional statistical …
  32. Heterogeneity in ligand-bound TRPV1: A comparison of methods in cryo-EM and molecular dynamics simulation

    Publication
    Cryogenic electron microscopy (cryo-EM) has emerged as a powerful method for resolving the atomistic details of cellular components. In recent years, several computational methods have been developed …
  33. CryoBench: Diverse and challenging datasets for the heterogeneity problem in cryo-EM

    Publication
    Cryo-electron microscopy (cryo-EM) is a powerful technique for determining high-resolution 3D biomolecular structures from imaging data. As this technique can capture dynamic biomolecular complexes, 3D …
  34. Charge distribution and helical content tune the binding of septin’s amphipathic helix domain to lipid membranes

    Publication
    Septins are a class of cytoskeletal proteins that preferentially bind to domains of micron-scale curvature on the cell membrane. Studies have shown that amphipathic helix (AH) domains …
  35. Martini without the twist: Unveiling a mechanically correct microtubule through bottom-up coarse-graining in Martini 3

    Publication
    Microtubules are essential cytoskeletal filaments involved in cell motility, division, and intracellular transport. These biomolecular assemblies can exhibit complex structural be-haviors influenced by various biophysical factors. However …
  36. Multiscale simulations of molecular recognition by phase separated MUT-16: A scaffolding protein of Mutator foci

    Publication
    … the mutation of seven Arg residues in MUT-16 to Lys and Ala weakens MUT-8 binding in vitro.
  37. Promoter and Gene-Body RNA-Polymerase II co-exist in partial demixed condensates

    Publication
    In cells, transcription is tightly regulated on multiple layers. The condensation of the transcription machinery into distinct phases is hypothesized to spatio-temporally fine tune RNA polymerase II …
  38. Specificity, synergy, and mechanisms of splice-modifying drugs

    Publication
    Drugs that target pre-mRNA splicing hold great therapeutic potential, but the quantitative understanding of how these drugs work is limited. Here we introduce mechanistically interpretable quantitative models …
  39. Protein dynamics underlying allosteric regulation

    Publication
    Allostery is the mechanism by which information and control are propagated in biomolecules. It regulates ligand binding, chemical reactions, and conformational changes. An increasing level of experimental resolution …
  40. Extracting thermodynamic properties from van ’t Hoff plots with emphasis on temperature-sensing ion channels

    Publication
    Transient receptor potential (TRP) ion channels are among the most well-studied classes of temperature-sensing molecules. Yet, the molecular mechanism and thermodynamic basis for the temperature sensitivity …
  41. Structure-function analysis suggests that the photoreceptor LITE-1 is a light-activated ion channel

    Publication
    Sensation of light is essential for all organisms. The eye-less nematode Caenorhabditis elegans detects UV and blue light to evoke escape behavior. The photosensor LITE-1 absorbs …
  42. Conformational heterogeneity and probability distributions from single-particle cryo-electron microscopy

    Publication
    Single-particle cryo-electron microscopy (cryo-EM) is a technique that takes projection images of biomolecules frozen at cryogenic temperatures. A major advantage of this technique is its …
  43. Conformational heterogeneity and probability distributions from single-particle cryo-electron microscopy

    Publication
    Single-particle cryo-electron microscopy (cryo-EM) is a technique that takes projection images of biomolecules frozen at cryogenic temperatures. A major advantage of this technique is its …
  44. Ensemble Reweighting Using Cryo-EM Particle Images

    Publication
    Cryo-electron microscopy (cryo-EM) has recently become a leading method for obtaining high-resolution structures of biological macromolecules. However, cryo-EM is limited to biomolecular samples with …
  45. Ensemble reweighting using Cryo-EM particles

    Publication
    Cryo-electron microscopy (cryo-EM) has recently become a leading method for obtaining high-resolution structures of biological macromolecules. However, cryo-EM is limited to biomolecular samples with …
  46. Algebraically rigorous quaternion framework for the neural network pose estimation problem

    Publication
    The 3D pose estimation problem – aligning pairs of noisy 3D point clouds – is a problem with a wide variety of real- world applications. Here we focus on the …
  47. Molecular basis of polyglutamine-modulated ELF3 aggregation in Arabidopsis temperature response

    Publication
    … variable polyQ tract removed, and a mutant (F527A) using chain growth structures as initial conformations for replica exchange (REST2) simulations. In addition to different mechanisms of temperature …
  48. Exploring the Adjugate Matrix Approach to Quaternion Pose Extraction

    Publication
    Quaternions are important for a wide variety of rotation-related problems in computer graphics, machine vision, and robotics. We study the nontrivial geometry of the relationship between quaternions …
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