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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

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

1,467

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2

Citations

Analytical Chemistry

Working Paper

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

122

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Materials Science

Working Paper

Theory-guided synthesis of a 2D tungsten titanium MXene from a covalently bonded layered carbide for electrocatalysis

Anupma Thakur, Wyatt Highland, Brian Wyatt, Jiayi Xu, Nithin Chandran B. S., Bowen Zhang, Zachary Hood, Shiba Adhikari, Emad Oveisi, Barbara Pacakova, Fernando Vega, Jeffrey Simon, Colton Fruhling, Benjamin Reigle, Mohammad Asadi, Vladimir Shalaev, Alexandra Boltasseva, Thomas Beechem, Cong Liu, Babak Anasori

Version 1 posted 18 April 2024

771

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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

444

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Inorganic Chemistry

Working Paper

Berkelium–Carbon Bonding in a Tetravalent Berkelocene

Dominic Russo, Alyssa Gaiser, Amy Price, Dumitru-Claudiu Sergentu, Jennifer Wacker, Nicholas Katzer, Appie Peterson, Jacob Branson, Xiaojuan Yu, Sheridon Kelly, Erik Ouellette, John Arnold, Jeffrey Long, Wayne Lukens, Simon Teat, Rebecca Abergel, Polly Arnold, Jochen Autschbach, Stefan Minasian

Version 1 posted 17 July 2024

690

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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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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

126

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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

331

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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

577

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1

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12 results in Jeffrey Simon in Authors: Jeffrey Simon

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

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

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

Theory-guided synthesis of a 2D tungsten titanium MXene from a covalently bonded layered carbide for electrocatalysis

Tuning Potential Functions to Host–Guest Binding Data

Berkelium–Carbon Bonding in a Tetravalent Berkelocene

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

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

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

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

12 results in Authors: Jeffrey Simon