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Identification of β-Strand Mediated Protein-Protein Interaction Inhibitors Using Ligand-Directed Fragment Ligation

Zsófia Hegedüs Zsófia Hegedüs, Fruzsina Hobor, Deborah K. Shoemark, sergio Celis, Lu-Yun Lian, Chi Trinh, Richard Sessions, Thomas Edwards, Andrew Wilson

Version 1 posted 05 June 2020

527

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Theoretical and Computational Chemistry

Working Paper

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth Borrelli, Robert Abel, Richard Friesner, Edward Miller

Version 1 posted 15 April 2022

1,168

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3

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Earth, Space, and Environmental Chemistry

Working Paper

Wastewater-Based Epidemiology for monitoring community derived antimicrobials and resistance genes: a one-year longitudinal study

Natalie Sims, Andrew Kannan, Elizabeth Holton, Kishore Jagadeesan, Leonardos Mageiros, Richard Standerwick, Tim Craft, Ruth Barden, Edward Feil, Barbara Kasprzyk-Hordern

Version 1 posted 26 April 2022

760

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2

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Biological and Medicinal Chemistry

Working Paper

An Activity-Based Oxaziridine Platform for Identifying and Developing Covalent Ligands for Functional Allosteric Methionine Sites: Redox-Dependent Inhibition of Cyclin-Dependent Kinase 4

Audrey Reeves, Angel Gonzalez-Valero, Patrick Moon, Edward Miller, Katia Coulonval, Steven Crossley, Xiao Xie, Dan He, Patricia Musacchio, Alec Christian, Jeffrey McKenna, Richard Lewis, Eric Fang, Dustin Dovala, Yipin Lu, Lynn McGregor, Markus Schirle, John Tallarico, Pierre Roger, F. Dean Toste, Christopher Chang

Version 1 posted 20 April 2022

1,030

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Biological and Medicinal Chemistry

Working Paper

A Prodrug Strategy for the In Vivo Imaging of Aldehyde Dehydrogenase Activity

Raul Pereira, Renee Flaherty, Richard Edwards, Hannah Greenwood, Adam Shuhendler, Timothy Witney

Version 2 posted 10 February 2022

368

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Physical Chemistry

Working Paper

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

Dilek Coskun, Wei Chen, Anthony Clark, Chao Lu, Edward Harder, Lingle Wang, Richard Friesner, Edward Miller

Version 1 posted 21 September 2022

528

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Inorganic Chemistry

Working Paper

The Continuum Between Hexagonal Planar and Trigonal Planar Geometries

Martí Garçon, Andreas Phanopoulos, George Sackman, Chris Richardson, Andrew white, Richard Cooper, Alison Edwards, Mark Crimmin

Version 2 posted 22 March 2022

595

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2

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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

3,957

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Predicting and Experimentally Validating Hot-Spot Residues at Protein-Protein Interfaces

Amaurys Ibarra, Gail J. Bartlett, Zsofia Hegedus, Som Dutt, Fruzsina Hobor, Katherine Horner, Kristina Hetherington, Kirstin Spence, Adam Nelson, Thomas Edwards, Derek N Woolfson, Richard Sessions, Andrew Wilson

Version 1 posted 03 July 2019

810

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Theoretical and Computational Chemistry

Working Paper

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

Dilek Coskun, Muyun Lihan, Joao Rodrigues, Marton Vass, Daniel Robinson, Richard Friesner, Edward Miller

Version 3 posted 03 August 2023

1,291

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17 results in Richard Edwards in Authors: Richard Edwards

Identification of β-Strand Mediated Protein-Protein Interaction Inhibitors Using Ligand-Directed Fragment Ligation

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Wastewater-Based Epidemiology for monitoring community derived antimicrobials and resistance genes: a one-year longitudinal study

An Activity-Based Oxaziridine Platform for Identifying and Developing Covalent Ligands for Functional Allosteric Methionine Sites: Redox-Dependent Inhibition of Cyclin-Dependent Kinase 4

A Prodrug Strategy for the In Vivo Imaging of Aldehyde Dehydrogenase Activity

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

The Continuum Between Hexagonal Planar and Trigonal Planar Geometries

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

Predicting and Experimentally Validating Hot-Spot Residues at Protein-Protein Interfaces

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

17 results in Authors: Richard Edwards