Search Results - Lahey, Shae-Lynn J

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  1. 1
    Simulating protein-ligand binding with neural network potentials

    Simulating protein-ligand binding with neural network potentials by Lahey, Shae-Lynn J, Rowley, Christopher N

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  2. 2
    Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

    Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments by Lahey, Shae-Lynn J, Thien Phuc, Tu Nguyen, Rowley, Christopher N

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  3. 3
    Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials

    Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials by Vant, John W, Lahey, Shae-Lynn J, Jana, Kalyanashis, Shekhar, Mrinal, Sarkar, Daipayan, Munk, Barbara H, Kleinekathöfer, Ulrich, Mittal, Sumit, Rowley, Christopher, Singharoy, Abhishek

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