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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

1,461

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2

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Theoretical and Computational Chemistry

Working Paper

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Simon Boothroyd, Lee-Ping Wang, David Mobley, John Chodera, Michael Shirts

Version 1 posted 05 August 2021

744

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Regioselective Direct C−H Bond (Hetero)arylation of Thiazoles Enabled by a Novel Iminopyridine-Based α‐Diimine Nickel(II) Complex Evaluated by DFT Studies.

Phillip Damien E. Arche, Shubham Chatterjee, Md Muktadir Talukder, Justin T. Miller, John Michael O. Cue, Chinthaka M. Udamulle Gedara, Richard Lord, Michael C. Biewer, G. Andrés Cisneros, Mihaela C. Stefan

Version 2 posted 22 May 2023

439

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Inorganic Chemistry

Working Paper

Determination of Uranium Central-Field Covalency with 3d4f Resonant Inelastic X-ray Scattering

Timothy Burrow, Nathan Alcock, Myron Huzan, Maja Dunstan, John Seed, Blanka Detlefs, Pieter Glatzel, Myrtille Hunault, Jesper Bendix, Kasper Pedersen, Michael Baker

Version 1 posted 25 June 2024

161

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Chemical Engineering and Industrial Chemistry

Working Paper

A Bond-Energy/Bond-Order and Populations Relationship

Barbaro Zulueta, Sonia Tulyani, Philip Westmoreland, Michael Frisch, E. James Petersson, George Petersson, John Keith

Version 1 posted 07 April 2022

861

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Theoretical and Computational Chemistry

Working Paper

Improving force field accuracy by training against condensed phase mixture properties

Simon Boothroyd, Owen Madin, David Mobley, Lee-Ping Wang, John Chodera, Michael Shirts

Version 3 posted 15 April 2022

775

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Biological and Medicinal Chemistry

Working Paper

Identification of three new inhibitor classes against Plasmodium falciparum

Sandra Johannsen, Robin M. Gierse, Arne Krüger, Rachel L. Edwards, Vittoria Nanna, Anna Fontana, Di Zhu, Tizina Masini, Lais Pessanha de Carvalho, Mael Poizat, Bart Kieftenbelt, Dana M. Hodge, Sophie Alvarez, Daan Bunt, Kamila Anna Meissner, Edmarcia Elisa de Souza, Melloney Dröge, Bernard van Vliet, Jack de Hartog, Michael C. Hutter, Jana Held, Audrey R. Odom John, Carsten Wrenger, Anna K. H. Hirsch

Version 1 posted 12 April 2022

329

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Analytical Chemistry

Working Paper

Targeted Quantification of Proteoforms in Complex Samples by Proteoform Reaction Monitoring

Che-Fan Huang, Jake Kline, Fernanda Negrão, Matthew Robey, Timothy Toby, Kenneth Durbin, Ryan Fellers, John Friedewald, Josh Levitsky, Michael Abecassis, Rafael Melani, Neil Kelleher, Luca Fornelli

Version 1 posted 27 June 2023

389

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1

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Materials Chemistry

Working Paper

Unravelling the impact of Ta doping on the electronic and structural properties of titania: A combined theoretical and experimental approach

Vignesh Kumaravel, Maria Barbara Maccioni, Snehamol Mathew, Steven Hinder, John Bartlett, Michael Nolan, Suresh Pillai

Version 1 posted 20 September 2021

449

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Chemical Engineering and Industrial Chemistry

Working Paper

Counter-Currently Operated Reactive Extractor with Additively Manufactured Enzyme Carrier Structure

Niclas Büscher, Claas Spille, John Kracht, Giovanni Sayogo, Ayad Dawood, Maria Maiwald, Dirk Herzog, Michael Schlüter, Andreas Liese

Version 1 posted 21 April 2020

458

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1

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67 results in Michael Johns in Authors: Michael Johns

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

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Regioselective Direct C−H Bond (Hetero)arylation of Thiazoles Enabled by a Novel Iminopyridine-Based α‐Diimine Nickel(II) Complex Evaluated by DFT Studies.

Determination of Uranium Central-Field Covalency with 3d4f Resonant Inelastic X-ray Scattering

A Bond-Energy/Bond-Order and Populations Relationship

Improving force field accuracy by training against condensed phase mixture properties

Identification of three new inhibitor classes against Plasmodium falciparum

Targeted Quantification of Proteoforms in Complex Samples by Proteoform Reaction Monitoring

Unravelling the impact of Ta doping on the electronic and structural properties of titania: A combined theoretical and experimental approach

Counter-Currently Operated Reactive Extractor with Additively Manufactured Enzyme Carrier Structure

67 results in Authors: Michael Johns