Andreas W. Götz

17 papers Journal 16Unranked 1
YearRankTypeTitle / Venue / Authors
2026 J jnl
Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization.
J. Chem. Inf. Model.
Alejandro Blanco-Gonzalez, William Betancourt, Ryan Snyder, Shi Zhang, Timothy J. Giese, Zeke Piskulich, Andreas W. Götz, Kenneth M. Merz Jr., Darrin M. York, Hasan Metin Aktulga, Madushanka Manathunga
2026 J jnl
QUICK and Robust ESP and RESP Charges for Computational Biochemistry: Open-Source GPU Implementation.
J. Chem. Inf. Model.
Vikrant Tripathy, Etienne Palos, Kenneth M. Merz Jr., Francesco Paesani, Andreas W. Götz
2025 J jnl
Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal Cutinase.
J. Chem. Inf. Model.
Pietro Vidossich, Madushanka Manathunga, Andreas W. Götz, Kenneth M. Merz Jr., Marco de Vivo
2025 J jnl
Recent Developments in Amber Biomolecular Simulations.
J. Chem. Inf. Model.
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, Zhen Li, Charles Lin, Jian Liu, Yinglong Miao, Romelia Salomón-Ferrer, Jana Shen, Ryan Snyder, Jason M. Swails, Ross C. Walker, Jinan Wang, Xiongwu Wu, Jinzhe Zeng, Thomas E. Cheatham III, Daniel R. Roe, Adrian E. Roitberg, Carlos Simmerling, Darrin M. York, Maria C. Nagan, Kenneth M. Merz Jr.
2023 J jnl
AmberTools.
J. Chem. Inf. Model.
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, Mehmet Cagri Kaymak, Edward King, Tom Kurtzman, Tai-Sung Lee, Pengfei Li, Jian Liu, Tyler Luchko, Ray Luo, Madushanka Manathunga, Matías R. Machado, Hai Minh Nguyen, Kurt A. O'Hearn, Alexey V. Onufriev, Feng Pan, Sergio Pantano, Ruxi Qi, Ali Rahnamoun, Ali Risheh, Stephan Schott-Verdugo, Akhil Shajan, Jason M. Swails, Junmei Wang, Haixin Wei, Xiongwu Wu, Yongxian Wu, Shi Zhang, Shiji Zhao, Qiang Zhu, Thomas E. Cheatham, Daniel R. Roe, Adrian E. Roitberg, Carlos Simmerling, Darrin M. York, Maria C. Nagan, Kenneth M. Merz Jr.
2023 — conf
Developing a Best Practices Training Program in Cyberinfrastructure-Enabled Machine Learning Research.
PEARC
Mary P. Thomas, Andreas W. Götz, Martin C. Kandes, Mai H. Nguyen, Paul Rodríguez, Peter W. Rose, Robert S. Sinkovits
2023 J jnl
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units.
J. Chem. Inf. Model.
Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Götz, Kenneth M. Merz Jr.
2021 J jnl
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK.
J. Chem. Inf. Model.
Vinícius Wilian D. Cruzeiro, Madushanka Manathunga, Kenneth M. Merz Jr., Andreas W. Götz
2017 J jnl
Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.
J. Comput. Chem.
Danny Schlüns, Mirko Franchini, Andreas W. Götz, Johannes Neugebauer, Christoph R. Jacob, Lucas Visscher
2017 J jnl
Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.
J. Comput. Chem.
Teerapong Pirojsirikul, Andreas W. Götz, John H. Weare, Ross C. Walker, Karol Kowalski, Marat Valiev
2017 J jnl
Molecular mechanics models for the image charge, a comment on "including image charge effects in the molecular dynamics simulations of molecules on metal surfaces".
J. Comput. Chem.
Stephan N. Steinmann, Paul Fleurat-Lessard, Andreas W. Götz, Carine Michel, Rodrigo Ferreira de Morais, Philippe Sautet
2017 J jnl
Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.
J. Comput. Chem.
James S. M. Anderson, Juan I. Rodríguez, Paul W. Ayers, Andreas W. Götz
2015 J jnl
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
J. Comput. Chem.
Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein
2014 J jnl
An extensible interface for QM/MM molecular dynamics simulations with AMBER.
J. Comput. Chem.
Andreas W. Götz, Matthew A. Clark, Ross C. Walker
2013 J jnl
SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations.
Comput. Phys. Commun.
Scott Le Grand, Andreas W. Götz, Ross C. Walker
2011 J jnl
PyADF - A scripting framework for multiscale quantum chemistry.
J. Comput. Chem.
Christoph R. Jacob, S. Maya Beyhan, Rosa E. Bulo, André Severo Pereira Gomes, Andreas W. Götz, Karin Kiewisch, Jetze Sikkema, Lucas Visscher
2005 J jnl
Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.
J. Comput. Chem.
Andreas W. Götz, Christian Kollmar, Bernd A. Hess