Adrian E. Roitberg

17 papers Journal 17

Year	Rank	Type	Title / Venue / Authors
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.
2025	J	`jnl`	TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs. J. Chem. Inf. Model. Ignacio Pickering, Jinze Xue, Kate Huddleston, Nicholas Terrel, Adrian E. Roitberg
2024	J	`jnl`	Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. J. Chem. Inf. Model. Juan S. Grassano, Ignacio Pickering, Adrian E. Roitberg, Mariano C. González Lebrero, Dario A. Estrin, Jonathan Alexis Semelak
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	J	`jnl`	Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. J. Chem. Inf. Model. Federico N. Pedron, Andresa Messias, Ari Zeida, Adrian E. Roitberg, Dario A. Estrin
2022	J	`jnl`	Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials. J. Chem. Inf. Model. Zhen Liu, Tetiana Zubatiuk, Adrian E. Roitberg, Olexandr Isayev
2020	J	`jnl`	TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials. J. Chem. Inf. Model. Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin S. Smith, Adrian E. Roitberg
2018	J	`jnl`	GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. J. Chem. Inf. Model. 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
2018	J	`jnl`	Less is more: sampling chemical space with active learning. CoRR Justin S. Smith, Ben Nebgen, Nicholas Lubbers, Olexandr Isayev, Adrian E. Roitberg
2017	J	`jnl`	ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules. CoRR Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
2014	J	`jnl`	Catalytic Mechanism of L, D-Transpeptidase 2 from J. Chem. Inf. Model. José Rogério A. Silva, Adrian E. Roitberg, Cláudio Nahum Alves
2014	J	`jnl`	Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem. J. Chem. Inf. Model. Chad W. Hopkins, Adrian E. Roitberg
2013	J	`jnl`	Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type. J. Comput. Chem. Maria Ana Castro, Adrian E. Roitberg, Fabio D. Cukiernik
2012	J	`jnl`	Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for J. Comput. Chem. Benjamin P. Roberts, Gustavo de M. Seabra, Adrian E. Roitberg, Kenneth M. Merz Jr., Erik Deumens, Juan Torras, Samuel B. Trickey
2012	J	`jnl`	pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pK PLoS Comput. Biol. Natali V. Di Russo, Dario A. Estrin, Marcelo A. Marti, Adrian E. Roitberg
2008	J	`jnl`	A versatile AMBER-Gaussian QM/MM interface through PUPIL. J. Comput. Chem. Juan Torras, Gustavo de M. Seabra, Erik Deumens, Samuel B. Trickey, Adrian E. Roitberg
1998	J	`jnl`	Molecular Wire Interconnects: Chemical Structural Control, Resonant Tunneling and Length Dependence. VLSI Design Mathieu Kemp, Vladimiro Mujica, Adrian E. Roitberg, Mark A. Ratner