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High-dimensional neural network potential for liquid electrolyte simulations

Steven Dajnowicz, Garvit Agarwal, James Stevenson, Leif Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard Friesner, Mathew Halls, Robert Abel

Version 1 posted 19 May 2022

1,064

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Biological and Medicinal Chemistry

Working Paper

5,6-Fused Heterocycle Cholate Derivatives as Spore Germination Inhibitors of Clostridioides difficile

Shiv Sharma, Jacqueline Phan, Ernesto Abel-Santos, Steven Firestine

Version 1 posted 05 June 2023

70

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Theoretical and Computational Chemistry

Working Paper

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Gregory A Ross, Chao Lu, Guido Scarabelli, Steven K. Albanese, Evelyne Houang, Robert Abel, Edward D. Harder, Lingle Wang

Version 2 posted 13 October 2023

1,474

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Theoretical and Computational Chemistry

Working Paper

Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies

Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang

Version 3 posted 21 December 2022

3,501

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3

Citations

Biological and Medicinal Chemistry

Working Paper

The Design, Synthesis, and Inhibition of Clostridioides difficile Spore Germination by Acyclic and Bicyclic Tertiary Amide Analogs of Cholate

Shiv Sharma, Angel Schilke, Jacqueline Phan, Christopher Yip, Prateek Sharma, Ernesto Abel-Santos, Steven Firestine

Version 1 posted 03 March 2023

136

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Catalysis

Review

Strategies for the Enantioselective Synthesis of 2-Isoxazolines and 2-Isoxazolin-5-ones Bearing Fully Substituted Stereocenters

Gillian McArthur, Steven Abel, Giulio Volpin, David Barber

Version 2 posted 08 August 2022

572

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Theoretical and Computational Chemistry

Working Paper

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

Edward Miller, Robert Murphy, Daniel Sindhikara, Ken Borrelli, Matthew Grisewood, Fabio Ranalli, Steven Dixon, Steven Jerome, Nicholas Boyles, Tyler Day, Phani Ghanakota, Sayan Mondal, Salma B. Rafi, Dawn M. Troast, Robert Abel, Richard Friesner

Version 2 posted 16 December 2020

3,730

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Efficient Exploration of Chemical Space with Docking and Deep-Learning

Ying Yang, Kun Yao, Matthew P. Repasky, Karl Leswing, Robert Abel, Brian Shoichet, Steven Jerome

Version 1 posted 04 March 2021

4,618

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2

Citations

Refine Search

8 results in Steven Abel in Authors: Steven Abel

High-dimensional neural network potential for liquid electrolyte simulations

5,6-Fused Heterocycle Cholate Derivatives as Spore Germination Inhibitors of Clostridioides difficile

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies

The Design, Synthesis, and Inhibition of Clostridioides difficile Spore Germination by Acyclic and Bicyclic Tertiary Amide Analogs of Cholate

Strategies for the Enantioselective Synthesis of 2-Isoxazolines and 2-Isoxazolin-5-ones Bearing Fully Substituted Stereocenters

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

Efficient Exploration of Chemical Space with Docking and Deep-Learning

8 results in Authors: Steven Abel