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    • Kenneth M. Merz Jr.

    10 results in Authors: Kenneth M. Merz Jr.

    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Random Forest Refinement of Pairwise Potentials for Protein-ligand Decoy Detection

    , Authors: Jun Pei, Zheng Zheng, Hyunji Kim, Lin Song, Sarah Walworth, Margaux Merz, Kenneth M. Merz Jr.

    491
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

    , Authors: Madushanka Manathunga, Yipu Miao, Dawei Mu, Andreas Goetz, Kenneth M. Merz Jr.

    672
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

    , Authors: Vinicius Cruzeiro, Madushanka Manathunga, Kenneth M. Merz, Jr., Andreas Goetz

    1,113
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

    , Authors: Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A. O'Hearn, Adri C. T. van Duin, Kenneth M. Merz Jr., Hasan Metin Aktulga

    1,606
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

    , Authors: Madushanka Manathunga, Chi Jin, Vinicius Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M. Merz, Jr., Andreas Goetz

    352
    Downloads
    1
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Random Forest Refinement of the KECSA2 Knowledge-based Scoring Function for Protein Decoy Detection

    , Authors: Jun Pei, Zheng Zheng, Kenneth M. Merz Jr.

    413
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    AutoGraph: Autonomous Graph Based Clustering of Small-Molecule Conformations

    , Authors: Kiyoto Tanemura, Susanta Das, Kenneth M. Merz Jr.

    365
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Validation of AMBER/GAFF for Relative Free Energy Calculations

    , Authors: Lin Song, Tai-Sung Lee, Chun Zhu, Darrin M. York, Kenneth M. Merz Jr.

    1,641
    Downloads
    2
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    QM/MM Simulations on NVIDIA and AMD GPUs

    , Authors: Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Goetz, Kenneth M. Merz, Jr

    4
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    A Polarizable Cationic Dummy Metal Ion Model

    , Authors: Ali Rahnamoun, Kurt A. O'Hearn, Mehmet Cagri Kaymak, Zhen Li, Kenneth M. Merz, Jr., Hasan Metin Aktulga

    180
    Downloads