Search

Theoretical and Computational Chemistry

Working Paper

Molecular Gas Phase Conformational Ensembles

Susanta Das, Kenneth M. Merz, Jr.

Version 3 posted 29 November 2023

487

Downloads

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

545

Downloads

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

493

Downloads

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

2,128

Downloads

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

756

Downloads

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

108

Downloads

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

2,486

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations on NVIDIA and AMD GPUs

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

Version 1 posted 30 November 2022

474

Downloads

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

1,802

Downloads

2

Citations

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

327

Downloads

Refine Search

17 results in Kenneth Merz in Authors: Kenneth Merz

Molecular Gas Phase Conformational Ensembles

AutoGraph: Autonomous Graph Based Clustering of Small-Molecule Conformations

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

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

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

Simulating Metal-Imidazole Complexes

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

QM/MM Simulations on NVIDIA and AMD GPUs

Validation of AMBER/GAFF for Relative Free Energy Calculations

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

17 results in Authors: Kenneth Merz