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An In Silico Database for Automated Feature Identification of High-Resolution Tandem Mass Spectrometry 13C Trimethylation Enhancement Using Diazomethane (13CTrEnDi)- Modified Lipid Data

Joshua Roberts, Christian Rosales, Karl Wasslen, Angela Radnoff, Elena Godbout, Jean-Simon Diallo, Jeffrey Manthorpe, Jeffrey Smith

Version 1 posted 30 August 2023

117

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,458

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole

Version 1 posted 09 September 2022

576

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Version 4 posted 09 August 2021

1,939

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1

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Organic Chemistry

Working Paper

Synthesis of Multi-Module Low Density Lipoprotein Receptor Class A Domains with Acid Labile Cyanopyridiniumylides (CyPY) as Aspartic Acid Masking Groups

Kevin Neumann, Alex Vujinovic, Saidu Kamara, Simon Baldauf, Jeffrey Bode

Version 1 posted 27 April 2021

798

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Theoretical and Computational Chemistry

Working Paper

Tuning Potential Functions to Host–Guest Binding Data

Jeffry Setiadi, Simon Boothroyd, David Slochower, David Dotson, Matthew Thompson, Jeffrey Wagner, Lee-Ping Wang, Michael K. Gilson

Version 2 posted 14 December 2023

430

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Organic Chemistry

Working Paper

Cyanosulfurylides (CSY): Carboxylic Acid Protecting Groups That Prevent Aspartimide Formation During Peptide Synthesis

Kevin Neumann, Jakob Farnung, Simon Baldauf, Jeffrey Bode

Version 1 posted 06 September 2019

1,669

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Analytical Chemistry

Working Paper

Comprehensive Untargeted Lipidomic Profiling of Third Generation Lentiviral Vectors and Packaging Cells

Joshua Roberts, Elena Godbout, Jocelyn Menard, Christopher Boddy, Jean-Simon Diallo, Jeffrey Smith

Version 1 posted 25 March 2024

122

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Biological and Medicinal Chemistry

Working Paper

Electrophile Scanning Reveals Reactivity Hotspots for the Design of Covalent Peptide Binders

Nathalie M. Grob, Clint Remarcik, Simon L. Rössler, Jeffrey Y. K. Wong, John C. K. Wang, Jason Tao, Corey L. Smith, Andrei Loas, Stephen L. Buchwald, Dan L. Eaton, Magdalena Preciado López, Bradley L. Pentelute

Version 1 posted 19 June 2023

1,176

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1

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Materials Science

Working Paper

KAT Ligation for Rapid and Facile Covalent Attachment of Biomolecules to Surfaces

Alessandro Fracassi, Ankita Ray, Nako Nakatsuka, Cristiana Passiu, Matthias Tanriver, Dominik Schauenburg, Simon Scherrer, S.N Ramakrishna, Jeffrey Bode, Nicholas D. Spencer, Antonella Rossi, Yoko Yamakoshi

Version 1 posted 29 March 2021

330

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12 results in Jeffrey Simon in Authors: Jeffrey Simon

An In Silico Database for Automated Feature Identification of High-Resolution Tandem Mass Spectrometry 13C Trimethylation Enhancement Using Diazomethane (13CTrEnDi)- Modified Lipid Data

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Synthesis of Multi-Module Low Density Lipoprotein Receptor Class A Domains with Acid Labile Cyanopyridiniumylides (CyPY) as Aspartic Acid Masking Groups

Tuning Potential Functions to Host–Guest Binding Data

Cyanosulfurylides (CSY): Carboxylic Acid Protecting Groups That Prevent Aspartimide Formation During Peptide Synthesis

Comprehensive Untargeted Lipidomic Profiling of Third Generation Lentiviral Vectors and Packaging Cells

Electrophile Scanning Reveals Reactivity Hotspots for the Design of Covalent Peptide Binders

KAT Ligation for Rapid and Facile Covalent Attachment of Biomolecules to Surfaces

12 results in Authors: Jeffrey Simon