Adrian E. Roitberg

Publication Activity (10 Years)

Years Active: 1998-2024
Publications (10 Years): 8

Top Topics

Machine Learning

Root Mean Square

Top Venues

J. Chem. Inf. Model.

Publications

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) (2024)
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) (2023)
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) (2023)
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) (2022)
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) (2020)
Justin S. Smith, Ben Nebgen, Nicholas Lubbers, Olexandr Isayev, Adrian E. Roitberg
Less is more: sampling chemical space with active learning. CoRR (2018)
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) (2018)
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules. CoRR (2017)
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) (2014)
José Rogério A. Silva, Adrian E. Roitberg, Cláudio Nahum Alves
Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs. J. Chem. Inf. Model. 54 (9) (2014)
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) (2013)
Natali V. Di Russo, Dario A. Estrin, Marcelo A. Marti, Adrian E. Roitberg
s: The Case of Nitrophorin 4. PLoS Comput. Biol. 8 (11) (2012)
Benjamin P. Roberts, Gustavo de M. Seabra, Adrian E. Roitberg, Kenneth M. Merz Jr., Erik Deumens, Juan Torras, Samuel B. Trickey
QM/MM-MD simulation". J. Comput. Chem. 33 (19) (2012)
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) (2008)
Mathieu Kemp, Vladimiro Mujica, Adrian E. Roitberg, Mark A. Ratner
Molecular Wire Interconnects: Chemical Structural Control, Resonant Tunneling and Length Dependence. VLSI Design 1998 (1) (1998)