Kenneth M. Merz, Jr.

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

Madushanka Manathunga, Andreas Goetz, Vinicius Cruzeiro, 2021 .

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

Hasan Metin Aktulga, Dawei Mu, Kristopher Keipert, 2021 .

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

Kurt A. O'Hearn, Hasan Metin Aktulga, Adri C. T. van Duin, 2021 .

Validation of AMBER/GAFF for Relative Free Energy Calculations

Kenneth M. Merz, Jr., D. York, Tai-Sung Lee, 2019 .

Parallel implementation of a divide and conquer semiempirical algorithm

Steven L. Dixon, S. L. Dixon, Kenneth M. Merz, Jr., 1998 .