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ORCIDAndreas W. Götz
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2020 – today
- 2023
[j12]Madushanka Manathunga
, Hasan Metin Aktulga, Andreas W. Götz, Kenneth M. Merz Jr.:
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. J. Chem. Inf. Model. 63(3): 711-717 (2023)- [j11]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.:
AmberTools. J. Chem. Inf. Model. 63(20): 6183-6191 (2023) - [c1]Mary P. Thomas, Andreas W. Götz, Martin C. Kandes, Mai H. Nguyen, Paul Rodríguez, Peter W. Rose, Robert S. Sinkovits:
Developing a Best Practices Training Program in Cyberinfrastructure-Enabled Machine Learning Research. PEARC 2023: 390-394 - 2021
- [j10]Vinícius Wilian D. Cruzeiro, Madushanka Manathunga, Kenneth M. Merz Jr., Andreas W. Götz:
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK. J. Chem. Inf. Model. 61(5): 2109-2115 (2021)
2010 – 2019
- 2017
- [j9]James S. M. Anderson, Juan I. Rodríguez, Paul W. Ayers, Andreas W. Götz:
Relativistic (SR-ZORA) quantum theory of atoms in molecules properties. J. Comput. Chem. 38(2): 81-86 (2017) - [j8]Danny Schlüns, Mirko Franchini, Andreas W. Götz, Johannes Neugebauer, Christoph R. Jacob, Lucas Visscher:
Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program. J. Comput. Chem. 38(4): 238-249 (2017) - [j7]Teerapong Pirojsirikul, Andreas W. Götz, John H. Weare, Ross C. Walker, Karol Kowalski, Marat Valiev:
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. 38(18): 1631-1639 (2017) - [j6]Stephan N. Steinmann, Paul Fleurat-Lessard, Andreas W. Götz, Carine Michel, Rodrigo Ferreira de Morais, Philippe Sautet:
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. 38(24): 2127-2129 (2017) - 2015
- [j5]Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein:
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. J. Comput. Chem. 36(9): 633-648 (2015) - 2014
- [j4]Andreas W. Götz, Matthew A. Clark, Ross C. Walker:
An extensible interface for QM/MM molecular dynamics simulations with AMBER. J. Comput. Chem. 35(2): 95-108 (2014) - 2013
- [j3]Scott Le Grand, Andreas W. Götz, Ross C. Walker:
SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations. Comput. Phys. Commun. 184(2): 374-380 (2013) - 2011
- [j2]Christoph R. Jacob, S. Maya Beyhan, Rosa E. Bulo, André Severo Pereira Gomes, Andreas W. Götz, Karin Kiewisch, Jetze Sikkema, Lucas Visscher:
PyADF - A scripting framework for multiscale quantum chemistry. J. Comput. Chem. 32(10): 2328-2338 (2011)
2000 – 2009
- 2005
- [j1]Andreas W. Götz, Christian Kollmar, Bernd A. Hess:
Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT. J. Comput. Chem. 26(12): 1242-1253 (2005)
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