Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT. - Andreas W. Götz; Christian Kollmar; Bernd A. Hess (J. Comput. Chem., 2005)

PyADF - A scripting framework for multiscale quantum chemistry. - Christoph R. Jacob; S. Maya Beyhan; Rosa E. Bulo; André Severo Pereira Gomes; Andreas W. Götz; Karin Kiewisch; Jetze Sikkema; Lucas Visscher (J. Comput. Chem., 2011)

SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations. - Scott Le Grand; Andreas W. Götz; Ross C. Walker (Comput. Phys. Commun., 2013)

An extensible interface for QM/MM molecular dynamics simulations with AMBER. - Andreas W. Götz; Matthew A. Clark 003; Ross C. Walker (J. Comput. Chem., 2014)

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. - Letif Mones; Andrew Jones; Andreas W. Götz; Teodoro Laino; Ross C. Walker; Ben Leimkuhler; Gábor Csányi; Noam Bernstein (J. Comput. Chem., 2015)

Relativistic (SR-ZORA) quantum theory of atoms in molecules properties. - James S. M. Anderson; Juan I. Rodríguez; Paul W. Ayers; Andreas W. Götz (J. Comput. Chem., 2017)

Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution. - Teerapong Pirojsirikul; Andreas W. Götz; John H. Weare; Ross C. Walker; Karol Kowalski; Marat Valiev (J. Comput. Chem., 2017)

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program. - Danny Schlüns; Mirko Franchini; Andreas W. Götz; Johannes Neugebauer; Christoph R. Jacob; Lucas Visscher (J. Comput. Chem., 2017)

Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces". - Stephan N. Steinmann; Paul Fleurat-Lessard; Andreas W. Götz; Carine Michel 001; Rodrigo Ferreira de Morais; Philippe Sautet (J. Comput. Chem., 2017)

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK. - Vinícius Wilian D. Cruzeiro; Madushanka Manathunga; Kenneth M. Merz Jr.; Andreas W. Götz (J. Chem. Inf. Model., 2021)

Developing a Best Practices Training Program in Cyberinfrastructure-Enabled Machine Learning Research. - Mary P. Thomas; Andreas W. Götz; Martin C. Kandes; Mai H. Nguyen; Paul Rodríguez; Peter W. Rose; Robert S. Sinkovits (PEARC, 2023)

Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. - Madushanka Manathunga; Hasan Metin Aktulga; Andreas W. Götz; Kenneth M. Merz Jr. (J. Chem. Inf. Model., 2023)

AmberTools. - David A. Case; Hasan Metin Aktulga; Kellon Belfon; David S. Cerutti; G. Andrés Cisneros; Vinícius Wilian D. Cruzeiro; Negin Forouzesh; Timothy J. Giese; Andreas W. Götz; Holger Gohlke; Saeed Izadi; Koushik Kasavajhala; et al. (J. Chem. Inf. Model., 2023)

Recent Developments in Amber Biomolecular Simulations. - David A. Case; David S. Cerutti; Vinícius Wilian D. Cruzeiro; Thomas A. Darden; Robert E. Duke; Mahdieh Ghazimirsaeed; George M. Giambasu; Timothy J. Giese; Andreas W. Götz; Julie A. Harris; Koushik Kasavajhala; Tai-Sung Lee; et al. (J. Chem. Inf. Model., 2025)

Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal Cutinase. - Pietro Vidossich; Madushanka Manathunga; Andreas W. Götz; Kenneth M. Merz Jr.; Marco de Vivo (J. Chem. Inf. Model., 2025)