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The Journal of Physical Chemistry. B|November 10, 2025
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular SimulationsIgnacio Pickering, Jonathan A Semelak, Jinze Xue, et al.Journal of Chemical Information and Modeling|October 17, 2025
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPsIgnacio Pickering, Jinze Xue, Kate Huddleston, et al.Journal of Chemical Information and Modeling|May 6, 2024
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) ApproachJuan S Grassano, Ignacio Pickering, Adrian E Roitberg, et al.Journal of Chemical Theory and Computation|April 11, 2025
LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical ShiftsMikayla Y Darrows, Dimuthu Kodituwakku, Jinze Xue, et al.Journal of Chemical Theory and Computation|March 4, 2025
Advancing Multiscale Molecular Modeling with Machine Learning-Derived ElectrostaticsJonathan A Semelak, Ignacio Pickering, Kate Huddleston, et al.Biochemistry|February 17, 2009
Modulation of catalytic function by differential plasticity of the active site: case study of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidaseOzlem Demir, Adrian E RoitbergJournal of Chemical Theory and Computation|June 2, 2010
Constant pH replica exchange molecular dynamics in biomolecules using a discrete protonation modelYilin Meng, Adrian E RoitbergThe Journal of Physical Chemistry. B|January 16, 2008
Simulating temperature jumps for protein foldingSeonah Kim, Adrian E RoitbergJournal of Chemical Theory and Computation|November 22, 2015
AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and TestingShuai Liang, Adrian E RoitbergThe Journal of Physical Chemistry. B|December 1, 2020
pH-Dependent Conformational Changes Lead to a Highly Shifted p<i>K</i><sub>a</sub> for a Buried Glutamic Acid Mutant of SNaseAnkita Sarkar, Adrian E RoitbergPageof 14