Welcome to the Luo Lab

Ray Luo, Principal Investigator

Professor, Molecular Biology & Biochemistry — School of Biological Sciences
Professor, Biomedical Engineering — Henry Samueli School of Engineering
Professor, Chemical Engineering & Materials Science — Henry Samueli School of Engineering

Education

B.S., Beijing University, 1990 — Biophysics
Ph.D., University of Maryland at College Park, 1998 — Chemistry

Explore our research Publications

At the heart of our work are biomolecules. Through the lens of computational physics, chemistry, and biology, we develop reliable, efficient methods to predict the structures, functions, and interactions of complex molecular systems — and to interpret the information encoded in genomes from physical and chemical principles.

Research Areas

Gaussian charge clouds and induced dipoles around interacting atomic sites.

Polarizable Gaussian Multipole force field

A next-generation polarizable force field built on Gaussian-distributed charges and multipoles.

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A molecular surface mesh connected to a neural network representation.

Machine learning for molecular surfaces and implicit solvent

Neural models that accelerate molecular-surface generation and Poisson–Boltzmann electrostatics.

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A separated receptor and ligand transitioning to the same ligand bound inside the receptor.

Binding free energies — MM/PBSA and alchemical methods

GPU-accelerated MM/PBSA and robust free-energy perturbation for binding-affinity prediction.

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Protein ribbon schematics showing communication between distant sites.

Allostery and disease-relevant protein dynamics

Cryptic allosteric sites and functional mutations in signaling and cancer targets.

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Recent Publications

Zhen Huang, Ray Luo, Yong Duan (2026). A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic Densities. The Journal of Physical Chemistry Letters.

Yongxian Wu, Piotr Cieplak, Yong Duan, Ray Luo (2026). pGM5P-26: A Polarizable Gaussian Multipole Water Model with Transferable Temperature-Dependent Thermodynamics. Journal of Chemical Theory and Computation.

Piotr Cieplak, Ray Luo, Yong Duan (2026). Charge Transfer Interactions in Quantum Mechanics and in Classical Force Fields. The Journal of Physical Chemistry B.

Jeongmin An, Zhen Huang, Amrutha Kizhedathu, Tian Lan, Tzuling Lin, Hyejin Joo, Eshan Malinda Thilakaratne, Yuhan Liu, Yun Yi Xu, Bing Yang, Pablo Lara-Gonzalez, Rahul Warrior, Ray Luo, Wenqi Wang (2026). STK38/L promote tissue growth and cancer by inhibiting the Hippo pathway. Genes & Development.

Yongxian Wu, Qiankang Wang, Robin Jiang, Ray Luo (2026). AmberTorchPB: A Unified Framework for Poisson–Boltzmann-Based Reaction Field Energy Calculation via Tensor Computation. Journal of Chemical Theory and Computation.

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