Molecular Wire Interconnects: Chemical Structural Control, Resonant Tunneling and Length Dependence. - Mathieu Kemp; Vladimiro Mujica; Adrian E. Roitberg; Mark A. Ratner (VLSI Design, 1998)

A versatile AMBER-Gaussian QM/MM interface through PUPIL. - Juan Torras; Gustavo de M. Seabra; Erik Deumens; Samuel B. Trickey; Adrian E. Roitberg (J. Comput. Chem., 2008)

Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation". - Benjamin P. Roberts; Gustavo de M. Seabra; Adrian E. Roitberg; Kenneth M. Merz Jr.; Erik Deumens; Juan Torras; Samuel B. Trickey (J. Comput. Chem., 2012)

pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4. - Natali V. Di Russo; Dario A. Estrin; Marcelo A. Marti; Adrian E. Roitberg (PLoS Comput. Biol., 2012)

Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type. - Maria Ana Castro; Adrian E. Roitberg; Fabio D. Cukiernik (J. Comput. Chem., 2013)

Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem. - Chad W. Hopkins; Adrian E. Roitberg (J. Chem. Inf. Model., 2014)

Catalytic Mechanism of L, D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs. - José Rogério A. Silva; Adrian E. Roitberg; Cláudio Nahum Alves (J. Chem. Inf. Model., 2014)

ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules. - Justin S. Smith; Olexandr Isayev; Adrian E. Roitberg (CoRR, 2017)

Less is more: sampling chemical space with active learning. - Justin S. Smith; Ben Nebgen; Nicholas Lubbers; Olexandr Isayev; Adrian E. Roitberg (CoRR, 2018)

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. - 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 (J. Chem. Inf. Model., 2018)

TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials. - Xiang Gao; Farhad Ramezanghorbani; Olexandr Isayev; Justin S. Smith; Adrian E. Roitberg (J. Chem. Inf. Model., 2020)

Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials. - Zhen Liu; Tetiana Zubatiuk; Adrian E. Roitberg; Olexandr Isayev (J. Chem. Inf. Model., 2022)

Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. - Federico N. Pedron; Andresa Messias; Ari Zeida; Adrian E. Roitberg; Dario A. Estrin (J. Chem. Inf. Model., 2023)

AmberTools. - 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; et al. (J. Chem. Inf. Model., 2023)

Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. - Juan S. Grassano; Ignacio Pickering; Adrian E. Roitberg; Mariano C. González Lebrero; Dario A. Estrin; Jonathan Alexis Semelak (J. Chem. Inf. Model., 2024)

Recent Developments in Amber Biomolecular Simulations. - 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; et al. (J. Chem. Inf. Model., 2025)