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Biological and Medicinal Chemistry

Working Paper

Rationalizing the pH-Activity Response for Escherichia Coli’s Glycinamide Ribonucleotidetransformylase Through Computational Methods

Adrian Roitberg, Pancham Lal Gupta

Version 1 posted 12 April 2019

786

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Theoretical and Computational Chemistry

Working Paper

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

Juan Santiago Grassano, Jonathan Alexis Semelak, Ignacio Javier Pickering, Roitberg Adrian, Mariano Camilo Gonzalez Lebrero, Estrin Dario Ariel

Version 1 posted 22 November 2023

335

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Organic Chemistry

Working Paper

Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity

Sara Kearney, Anghelo Gangano, Primali Navaratne, Daniel Barrus, Kyle Rehrauer, Terry-Elinor Reid, Adrian Roitberg, Ion Ghiviriga, Christopher Cunningham, Thomas Gamage, Alexander Grenning

Version 1 posted 04 January 2023

843

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Theoretical and Computational Chemistry

Working Paper

Discovering a Transferable Charge Assignment Model Using Machine Learning

Andrew E. Sifain, Nicholas Lubbers, Benjamin T. Nebgen, Justin S. Smith, Andrey Y. Lokhov, Olexandr Isayev, Adrian E. Roitberg, Kipton Barros, Sergei Tretiak

Version 1 posted 22 June 2018

1,416

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Theoretical and Computational Chemistry

Working Paper

Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems

Vinicius Cruzeiro, Gustavo Troiano Feliciano, Adrian Roitberg

Version 1 posted 03 February 2020

448

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Biological and Medicinal Chemistry

Working Paper

A Fast Implementation of the Nudged Elastic Band Method in AMBER

Delaram Ghoreishi, David Cerutti, Zachary Fallon, Carlos Simmerling, Adrian Roitberg

Version 1 posted 18 June 2019

799

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Theoretical and Computational Chemistry

Working Paper

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Justin S Smith, Benjamin T. Nebgen, Roman Zubatyuk, Nicholas Lubbers, Christian Devereux, Kipton Barros, Sergei Tretiak, Olexandr Isayev, Adrian Roitberg

Version 2 posted 14 June 2019

4,594

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3

Citations

Theoretical and Computational Chemistry

Working Paper

TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials

Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin Smith, Adrian Roitberg

Version 1 posted 04 May 2020

2,656

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Physical Chemistry

Working Paper

Auto3D: Automatic Generation of the Low-energy 3D Structures with ANI Neural Network Potentials

Zhen Liu, Tetiana Zubatiuk, Adrian Roitberg, Olexandr Isayev

Version 2 posted 12 September 2022

1,969

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Theoretical and Computational Chemistry

Review

Machine Learning of Reactive Potentials

Yinuo Yang, Shuhao Zhang, Kavindri Ranasinghe, Olexandr Isayev, Adrian Roitberg

Version 1 posted 21 September 2023

760

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Refine Search

15 results in Adrian Roitberg in Authors: Adrian Roitberg

Rationalizing the pH-Activity Response for Escherichia Coli’s Glycinamide Ribonucleotidetransformylase Through Computational Methods

Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme

Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity

Discovering a Transferable Charge Assignment Model Using Machine Learning

Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems

A Fast Implementation of the Nudged Elastic Band Method in AMBER

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials

Auto3D: Automatic Generation of the Low-energy 3D Structures with ANI Neural Network Potentials

Machine Learning of Reactive Potentials

15 results in Authors: Adrian Roitberg