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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

582

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1

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Physical Chemistry

Working Paper

Simulating Metal-Imidazole Complexes

Zhen Li, Subhamoy Bhowmik, Luca Sagresti, Guiseppe Brancato, Madelyn Smith, David Benson, Pengfei Li, Kenneth Merz

Version 1 posted 06 May 2024

113

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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

498

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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

532

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Theoretical and Computational Chemistry

Working Paper

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Akhil Shajan, Madushanka Manathunga, Andreas Goetz, Kenneth Merz

Version 4 posted 22 August 2023

1,226

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Theoretical and Computational Chemistry

Working Paper

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

Alejandro Blanco-Gonzalez, William Betancourt, Ryan Snyder, Shi Zhang, Timothy J. Giese, Andreas W. Goetz, Kenneth M. Merz, Jr., Darrin M. York, Hasan Metin Aktulga, Madushanka Manathunga

Version 1 posted 11 September 2024

357

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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

551

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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

1,810

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2

Citations

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

494

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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

2,499

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1

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Refine Search

18 results in Kenneth Merz in Authors: Kenneth Merz

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

Simulating Metal-Imidazole Complexes

Molecular Gas Phase Conformational Ensembles

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

AutoGraph: Autonomous Graph Based Clustering of Small-Molecule Conformations

Validation of AMBER/GAFF for Relative Free Energy Calculations

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

18 results in Authors: Kenneth Merz