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Physical Chemistry

Working Paper

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

Tian Lu, qinxue chen

Version 1 posted 18 May 2020

2,713

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5

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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

1,944

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1

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Organic Chemistry

Working Paper

Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity

Martina Rimmele, Wojciech Nogala, Maryam Seif-Eddine, Maxie M. Roessler, Martin Heeney, Felix Plasser, Florian Glöcklhofer

Version 1 posted 28 April 2021

302

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Theoretical and Computational Chemistry

Working Paper

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

Oscar Gayraud, Bastien Courbière, Frédéric Guégan

Version 2 posted 26 April 2024

223

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Analytical Chemistry

Working Paper

Structural analysis of four cyclic antimicrobial hexapeptides in aqueous solution and in micelles, towards membrane-mimicking nanodiscs

Fredrik G. Rylandsholm, Philip Rainsford, Monika Krupova, Tone Kristoffersen, Tonje Haugen, Bjørn Olav Brandsdal, John Sigurd Svendsen, Johan Isaksson

Version 1 posted 11 September 2024

420

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Organic Chemistry

Working Paper

Twist along Central C–C Bonds in a Series of Fully π-Fused Propellanes

Kenichi Kato, Kensaku Tanaka, Seina Okada, Tomoya Kaneda, Shunsuke Ohtani, Tomoki Ogoshi

Version 1 posted 19 July 2024

299

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Theoretical and Computational Chemistry

Working Paper

Generalized kekulenes and clarenes as novel families of cycloarenes: structures, stability, and spectroscopic properties

Ke Du, Yang Wang

Version 1 posted 26 December 2023

205

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Analytical Chemistry

Working Paper

Ion-Ion interactions affect (re)folding dynamics of ubiquitin ions in the gas phase. Distinct folding intermediates formed via charge-reduction pathways

Jacquelyn R. Jhingree, Perdita E. Barran

Version 1 posted 08 December 2017

559

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Biological and Medicinal Chemistry

Working Paper

Transforming Growth Factor-β1 Is Resilient to Heat-Induced Conformational Change

Rui Tang, Kaelyn Gasvoda, Jacob Rabin, Eben Alsberg

Version 1 posted 24 March 2021

508

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Biological and Medicinal Chemistry

Working Paper

Irreversible Inactivation of SARS-CoV-2 by Lectin Engagement with Two Glycan Clusters on the Spike Protein

Aakansha Nangarlia, Farah Fazloon Hassen, Gabriela Canziani, Praneeta Bandi, Choya Talukder, Fengwen Zhang, Douglas Krauth, Ebony Gary, David Weiner, Paul Bieniasz, Sonia Navas-Martin, Barry O'Keefe, Charles Ang, Irwin Chaiken

Version 1 posted 27 February 2023

274

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Refine Search

15 results in conformation in Keywords: conformation

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

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

Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR

Structural analysis of four cyclic antimicrobial hexapeptides in aqueous solution and in micelles, towards membrane-mimicking nanodiscs

Twist along Central C–C Bonds in a Series of Fully π-Fused Propellanes

Generalized kekulenes and clarenes as novel families of cycloarenes: structures, stability, and spectroscopic properties

Ion-Ion interactions affect (re)folding dynamics of ubiquitin ions in the gas phase. Distinct folding intermediates formed via charge-reduction pathways

Transforming Growth Factor-β1 Is Resilient to Heat-Induced Conformational Change

Irreversible Inactivation of SARS-CoV-2 by Lectin Engagement with Two Glycan Clusters on the Spike Protein

15 results in Keywords: conformation