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Theoretical and Computational Chemistry

Working Paper

Validation of AMBER/GAFF for Relative Free Energy Calculations

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

Version 1 posted 04 February 2019

1,882

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3

Citations

Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 30 April 2019

600

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 24 March 2020

832

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 16 February 2021

2,567

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Organometallic Chemistry

Working Paper

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

Hongni Jin, Kenneth M. Merz, Jr

Version 1 posted 13 February 2024

685

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Theoretical and Computational Chemistry

Working Paper

Molecular Gas Phase Conformational Ensembles

Susanta Das, Kenneth M. Merz, Jr.

Version 3 posted 29 November 2023

677

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 22 October 2018

543

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 2 posted 03 January 2022

2,728

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1

Citations

Theoretical and Computational Chemistry

Working Paper

AutoGraph: Autonomous Graph Based Clustering of Small-Molecule Conformations

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

Version 1 posted 29 December 2020

685

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 10 February 2021

686

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1

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Refine Search

14 results in Kenneth M. Merz Jr. in Authors: Kenneth M. Merz Jr.

Validation of AMBER/GAFF for Relative Free Energy Calculations

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

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

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

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

Molecular Gas Phase Conformational Ensembles

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

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

AutoGraph: Autonomous Graph Based Clustering of Small-Molecule Conformations

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

14 results in Authors: Kenneth M. Merz Jr.