Article-Journal

Accurate Reproduction of Quantum Mechanical Many-Body Interactions in Peptide Main-Chain Hydrogen-Bonding Oligomers by the Polarizable Gaussian Multipole Model

Shiji Zhao, Haixin Wei, Piotr Cieplak, Yong Duan, Ray Luo

Advancing MM/PBSA calculations with machine learning and cuda GPUs

Haixin Wei, Zekai Zhao, Ray Luo

Development of polarizable Gaussian multipole model

Directed evolution of phosphite dehydrogenase to cycle noncanonical redox cofactors via universal growth selection platform

Linyue Zhang, Edward King, William B. Black, Christian M. Heckmann, Allison Wolder, Youtian Cui, Francis Nicklen, Justin B. Siegel, Ray Luo, Caroline E. Paul, Han Li

Engineering Embden–Meyerhof–Parnas Glycolysis to Generate Noncanonical Reducing Power

Edward King, Youtian Cui, Derek Aspacio, Frances Nicklen, Linyue Zhang, Sarah Maxel, Ray Luo, Justin B. Siegel, Erick Aitchison, Han Li

Heparin-Assisted Amyloidogenesis Uncovered through Molecular Dynamics Simulations

Matrix-Augmented Pooling Strategy for High-Throughput Target Deconvolution Reveals Cell Type Specific Off-Targets and Responses

Hongchao Ji, Xue Lu, Shiji Zhao, Qiqi Wang, Liao Bin, Kilian v. M. Huber, Ray Luo, Ruijun Tian, Chris Soon Heng Tan

Orthogonal glycolytic pathway enables directed evolution of noncanonical cofactor oxidase

Edward King, Sarah Maxel, Yulai Zhang, Karissa C. Kenney, Youtian Cui, Emma Luu, Justin B. Siegel, Gregory A. Weiss, Ray Luo, Han Li

PyRESP: A flexible program for polarizable force field parameterizations

Shiji Zhao, Haixin Wei, Piotr Cieplak, Yong Duan, Ray Luo