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ORCIDAdrian E. Roitberg
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2020 – today
- 2024
[j13]Juan S. Grassano
, Ignacio Pickering, Adrian E. Roitberg, Mariano C. González Lebrero, Dario A. Estrin, Jonathan Alexis Semelak:
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. J. Chem. Inf. Model. 64(10): 4047-4058 (2024)- 2023
- [j12]Federico N. Pedron, Andresa Messias, Ari Zeida, Adrian E. Roitberg, Dario A. Estrin:
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. J. Chem. Inf. Model. 63(2): 595-604 (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) - 2022
- [j10]Zhen Liu, Tetiana Zubatiuk, Adrian E. Roitberg, Olexandr Isayev:
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials. J. Chem. Inf. Model. 62(22): 5373-5382 (2022) - 2020
- [j9]Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin S. Smith, Adrian E. Roitberg:
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials. J. Chem. Inf. Model. 60(7): 3408-3415 (2020)
2010 – 2019
- 2018
- [j8]Tai-Sung Lee, David S. Cerutti, Dan Mermelstein, Charles Lin, Scott LeGrand, Timothy J. Giese, Adrian E. Roitberg, David A. Case, Ross C. Walker, Darrin M. York:
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. J. Chem. Inf. Model. 58(10): 2043-2050 (2018) - [i2]Justin S. Smith, Ben Nebgen, Nicholas Lubbers, Olexandr Isayev, Adrian E. Roitberg:
Less is more: sampling chemical space with active learning. CoRR abs/1801.09319 (2018) - 2017
- [i1]Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg:
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules. CoRR abs/1708.04987 (2017) - 2014
- [j7]Chad W. Hopkins, Adrian E. Roitberg:
Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem. J. Chem. Inf. Model. 54(7): 1978-1986 (2014) - [j6]José Rogério A. Silva, Adrian E. Roitberg, Cláudio Nahum Alves:
Catalytic Mechanism of L, D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs. J. Chem. Inf. Model. 54(9): 2402-2410 (2014) - 2013
- [j5]Maria Ana Castro, Adrian E. Roitberg, Fabio D. Cukiernik:
Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type. J. Comput. Chem. 34(15): 1283-1290 (2013) - 2012
- [j4]Benjamin P. Roberts, Gustavo de M. Seabra, Adrian E. Roitberg, Kenneth M. Merz Jr., Erik Deumens, Juan Torras, Samuel B. Trickey:
Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation". J. Comput. Chem. 33(19): 1643-1644 (2012) - [j3]Natali V. Di Russo, Dario A. Estrin, Marcelo A. Marti, Adrian E. Roitberg:
pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4. PLoS Comput. Biol. 8(11) (2012)
2000 – 2009
- 2008
- [j2]Juan Torras, Gustavo de M. Seabra, Erik Deumens, Samuel B. Trickey, Adrian E. Roitberg:
A versatile AMBER-Gaussian QM/MM interface through PUPIL. J. Comput. Chem. 29(10): 1564-1573 (2008)
1990 – 1999
- 1998
- [j1]Mathieu Kemp, Vladimiro Mujica, Adrian E. Roitberg, Mark A. Ratner:
Molecular Wire Interconnects: Chemical Structural Control, Resonant Tunneling and Length Dependence. VLSI Design 8(1-4): 65-74 (1998)
Coauthor Index
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