Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces
Bajaj, Pushp, Götz, Andreas W, Paesani, Francesco
Published in Journal of chemical theory and computation (14.06.2016)
Published in Journal of chemical theory and computation (14.06.2016)
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Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
Clabaut, Paul, Schweitzer, Benjamin, Götz, Andreas W, Michel, Carine, Steinmann, Stephan N
Published in Journal of chemical theory and computation (13.10.2020)
Published in Journal of chemical theory and computation (13.10.2020)
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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
Reddy, Sandeep K, Straight, Shelby C, Bajaj, Pushp, Huy Pham, C, Riera, Marc, Moberg, Daniel R, Morales, Miguel A, Knight, Chris, Götz, Andreas W, Paesani, Francesco
Published in The Journal of chemical physics (21.11.2016)
Published in The Journal of chemical physics (21.11.2016)
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Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
Nguyen, Thuong T, Székely, Eszter, Imbalzano, Giulio, Behler, Jörg, Csányi, Gábor, Ceriotti, Michele, Götz, Andreas W, Paesani, Francesco
Published in The Journal of chemical physics (28.06.2018)
Published in The Journal of chemical physics (28.06.2018)
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AmberTools
Case, David A., Aktulga, Hasan Metin, Belfon, Kellon, Cerutti, David S., Cisneros, G. Andrés, Cruzeiro, Vinícius Wilian D., Forouzesh, Negin, Giese, Timothy J., Götz, Andreas W., Gohlke, Holger, Izadi, Saeed, Kasavajhala, Koushik, Kaymak, Mehmet C., King, Edward, Kurtzman, Tom, Lee, Tai-Sung, Li, Pengfei, Liu, Jian, Luchko, Tyler, Luo, Ray, Manathunga, Madushanka, Machado, Matias R., Nguyen, Hai Minh, O’Hearn, Kurt A., Onufriev, Alexey V., Pan, Feng, Pantano, Sergio, Qi, Ruxi, Rahnamoun, Ali, Risheh, Ali, Schott-Verdugo, Stephan, Shajan, Akhil, Swails, Jason, Wang, Junmei, Wei, Haixin, Wu, Xiongwu, Wu, Yongxian, Zhang, Shi, Zhao, Shiji, Zhu, Qiang, Cheatham, Thomas E., Roe, Daniel R., Roitberg, Adrian, Simmerling, Carlos, York, Darrin M., Nagan, Maria C., Merz, Kenneth M.
Published in Journal of chemical information and modeling (23.10.2023)
Published in Journal of chemical information and modeling (23.10.2023)
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Force Field for Water over Pt(111): Development, Assessment, and Comparison
Steinmann, Stephan N, Ferreira De Morais, Rodrigo, Götz, Andreas W, Fleurat-Lessard, Paul, Iannuzzi, Marcella, Sautet, Philippe, Michel, Carine
Published in Journal of chemical theory and computation (12.06.2018)
Published in Journal of chemical theory and computation (12.06.2018)
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Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
Isborn, Christine M, Götz, Andreas W, Clark, Matthew A, Walker, Ross C, Martínez, Todd J
Published in Journal of chemical theory and computation (11.12.2012)
Published in Journal of chemical theory and computation (11.12.2012)
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The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies
Knott, Brandon C, Haddad Momeni, Majid, Crowley, Michael F, Mackenzie, Lloyd F, Götz, Andreas W, Sandgren, Mats, Withers, Stephen G, Ståhlberg, Jerry, Beckham, Gregg T
Published in Journal of the American Chemical Society (08.01.2014)
Published in Journal of the American Chemical Society (08.01.2014)
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ReaxFF/AMBERA Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
Rahnamoun, Ali, Kaymak, Mehmet Cagri, Manathunga, Madushanka, Götz, Andreas W, van Duin, Adri C. T, Merz, Kenneth M, Aktulga, Hasan Metin
Published in Journal of chemical theory and computation (08.12.2020)
Published in Journal of chemical theory and computation (08.12.2020)
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Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation
Cruzeiro, Vinícius Wilian D, Lambros, Eleftherios, Riera, Marc, Roy, Ronak, Paesani, Francesco, Götz, Andreas W
Published in Journal of chemical theory and computation (13.07.2021)
Published in Journal of chemical theory and computation (13.07.2021)
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Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
Tao, Yujun, Giese, Timothy J, Ekesan, Şölen, Zeng, Jinzhe, Aradi, Bálint, Hourahine, Ben, Aktulga, Hasan Metin, Götz, Andreas W, Merz, Jr, Kenneth M, York, Darrin M
Published in The Journal of chemical physics (14.06.2024)
Published in The Journal of chemical physics (14.06.2024)
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