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Andreas Goetz

university of california san diego

7H指数
46论文数
167被引数
收录论文 25
发表时间
Recent Developments in Amber Biomolecular Simulations琥珀生物分子模拟的最新进展
err2025-07-29
err0
errOAAI
errDavid A. Case; David S. Cerutti; Vinícius Wilian D. Cruzeiro; Thomas A. Darden; Robert E. Duke; Mahdieh Ghazimirsaeed; George M. Giambaşu; Timothy J. Giese; Andreas W. Götz; Julie A. Harris; Koushik Kasavajhala; Tai-Sung Lee; Zhen Li; Charles Lin; Jian Liu; Yinglong Miao; Romelia Salomon-Ferrrer; Jana Shen; Ryan Snyder; Jason Swails; Ross C. Walker; Jinan Wang; Xiongwu Wu; Jinzhe Zeng; Thomas E. Cheatham III; Daniel R. Roe; Adrian Roitberg; Carlos Simmerling; Darrin M. York; Maria C. Nagan; Kenneth M. Merz Jr.
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Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program
err2021-06-01
err26
errOAAI
errManathunga, Madushanka; Jin, Chi; Cruzeiro, Vinicius Wilian D.; Miao, Yipu; Mu, Dawei; Arumugam, Kamesh; Keipert, Kristopher; Aktulga, Hasan Metin; Merz, Kenneth M., Jr.; Goetz, Andreas W.
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Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program
err2020-06-08
err36
errOAAI
errManathunga, Madushanka; Miao, Yipu; Mu, Dawei; Goetz, Andreas W.; Merz, Kenneth M., Jr.
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NWChem: Past, present, and futureNWChem: 过去、现在和未来
err2020-05-11
err543
errOAAI
errApra, E.; Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; van Dam, H. J. J.; Alexeev, Y.; Anchell, J.; Anisimov, V; Aquino, F. W.; Atta-Fynn, R.; Autschbach, J.; Bauman, N. P.; Becca, J. C.; Bernholdt, D. E.; Bhaskaran-Nair, K.; Bogatko, S.; Borowski, P.; Boschen, J.; Brabec, J.; Bruner, A.; Cauet, E.; Chen, Y.; Chuev, G. N.; Cramer, C. J.; Daily, J.; Deegan, M. J. O.; Dunning, T. H., Jr.; Dupuis, M.; Dyall, K. G.; Fann, G., I; Fischer, S. A.; Fonari, A.; Fruechtl, H.; Gagliardi, L.; Garza, J.; Gawande, N.; Ghosh, S.; Glaesemann, K.; Goetz, A. W.; Hammond, J.; Helms, V; Hermes, E. D.; Hirao, K.; Hirata, S.; Jacquelin, M.; Jensen, L.; Johnson, B. G.; Jonsson, H.; Kendall, R. A.; Klemm, M.; Kobayashi, R.; Konkov, V; Krishnamoorthy, S.; Krishnan, M.; Lin, Z.; Lins, R. D.; Littlefield, R. J.; Logsdail, A. J.; Lopata, K.; Ma, W.; Marenich, A., V; del Campo, J. Martin; Mejia-Rodriguez, D.; Moore, J. E.; Mullin, J. M.; Nakajima, T.; Nascimento, D. R.; Nichols, J. A.; Nichols, P. J.; Nieplocha, J.; Otero-de-la-Roza, A.; Palmer, B.; Panyala, A.; Pirojsirikul, T.; Peng, B.; Peverati, R.; Pittner, J.; Pollack, L.; Richard, R. M.; Sadayappan, P.; Schatz, G. C.; Shelton, W. A.; Silverstein, D. W.; Smith, D. M. A.; Soares, T. A.; Song, D.; Swart, M.; Taylor, H. L.; Thomas, G. S.; Tipparaju, V; Truhlar, D. G.; Tsemekhman, K.; Van Voorhis, T.; Vazquez-Mayagoitia, A.; Verma, P.; Villa, O.; Vishnu, A.; Vogiatzis, K. D.; Wang, D.; Weare, J. H.; Williamson, M. J.; Windus, T. L.; Wolinski, K.; Wong, A. T.; Wu, Q.; Yang, C.; Yu, Q.; Zacharias, M.; Zhang, Z.; Zhao, Y.; Harrison, R. J.
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On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
err2016-11-17
err276
errOAAI
errReddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; Pham, C. Huy; Riera, Marc; Moberg, Daniel R.; Morales, Miguel A.; Knight, Chris; Gotz, Andreas W.; Paesani, Francesco
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On the representation of many-body interactions in water
err2015-09-09
err92
errOAAI
errMedders, Gregory R.; Goetz, Andreas W.; Morales, Miguel A.; Bajaj, Pushp; Paesani, Francesco
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Electronic Structure of Ni2E2 Complexes (E = S, Se, Te) and a Global Analysis of M2E2 Compounds: A Case for Quantized E2n- Oxidation Levels with n=2, 3, or 4
err2015-04-08
err26
PREAI
errYao, Shu A.; Martin-Diaconescu, Vlad; Infante, Ivan; Lancaster, Kyle M.; Goetz, Andreas W.; DeBeer, Serena; Berry, John F.
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The Adaptive Buffered Force QM/MM Method in the CP2K and AMBER Software Packages
err2015-02-03
err48
errOAAI
errMones, Letif; Jones, Andrew; Goetz, Andreas W.; Laino, Teodoro; Walker, Ross C.; Leimkuhler, Ben; Csanyi, Gabor; Bernstein, Noam
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Dipeptide Aggregation in Aqueous Solution from Fixed Point-Charge Force Fields
err2014-03-19
err14
errOAAI
errGoetz, Andreas W.; Bucher, Denis; Lindert, Steffen; McCammon, J. Andrew
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Calculation of nuclear spin-spin coupling constants using frozen density embedding
err2014-03-11
err14
PREAI
errGoetz, Andreas W.; Autschbach, Jochen; Visscher, Lucas
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The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies
err2013-12-16
err181
errOAAI
errKnott, Brandon C.; Momeni, Majid Haddad; Crowley, Michael F.; Mackenzie, Lloyd F.; Goetz, Andreas W.; Sandgren, Mats; Withers, Stephen G.; Stahlberg, Jerry; Beckham, Gregg T.
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Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems
err2012-07-11
err70
PREAI
errPark, Kyoyeon; Goetz, Andreas W.; Walker, Ross C.; Paesani, Francesco
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