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Theoretical and Computational Chemistry

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The Free Energy Density of a Fluid and its Role in Solvation and Binding

Michael K. Gilson, Tom Kurtzman

Version 4 posted 27 February 2024

709

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Physical Chemistry

Working Paper

Effects of Anion Size, Shape, and Solvation in Binding of Nitrate to Octamethyl Calix[4]Pyrrole

Lane M. Terry, Madison M. Foreman, J. Mathias WEBER

Version 1 posted 08 August 2024

72

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Materials Chemistry

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Quantifying and modulating protein encapsulation in guanosine-based supramolecular particles

Luis A. Prieto-Costas, Génesis R. Rivera-Cordero, Jose M. Rivera

Version 3 posted 19 October 2023

228

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Organic Chemistry

Working Paper

Chasing nature’s anion binders

Junhong Li, Vivian G. Shang, Jack K. Clegg, Xin Wu

Version 2 posted 09 October 2024

592

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Biological and Medicinal Chemistry

Working Paper

Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? An Answer from All-Atoms Simulations

Angelo Spinello, Andrea Saltalamacchia, Alessandra Magistrato

Version 3 posted 22 April 2020

1,860

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1

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Physical Chemistry

Working Paper

Computational Study of the C-H∙∙∙H-C Contacts in Valine-Methane Complexes.

Neetha Mohan, Adrián Varela-Álvarez, Chintalapalle V. Ramana, suman sirimulla

Version 1 posted 15 April 2021

310

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Physical Chemistry

Working Paper

The Molecular Origin of Enthalpy/Entropy Compensation in Biomolecular Recognition

Jerome M. Fox, Mengxia Zhao, Michael J. Fink, Kyungtae Kang, George M. Whitesides

Version 1 posted 01 December 2017

1,614

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Organic Chemistry

Working Paper

In Vitro and In Vivo Sequestration of Phencyclidine by Me4Cucurbit[8]uril

Steven Murkli, Jared Klemm, Adam T. Brockett, Michael Shuster, Volker Briken, Matthew R. Roesch, Lyle Isaacs

Version 1 posted 25 September 2020

808

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

Version 1 posted 25 March 2019

1,356

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2

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Organic Chemistry

Working Paper

Tryptophan association in water driven by charge-transfer interactions with electron-deficient aromatic haptens

Estela Sánchez-Santos, José J. Garrido-González, Ligzajaya F. Rodríguez-Sahagún, Asmaa Habib, Ángel L. Fuentes de Arriba, Francisca Sanz, Eva M. Martín del Valle, Joaquín R. Morán, Victoria Alcázar

Version 1 posted 15 September 2022

194

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27 results in molecular recognition in Keywords: molecular recognition

The Free Energy Density of a Fluid and its Role in Solvation and Binding

Effects of Anion Size, Shape, and Solvation in Binding of Nitrate to Octamethyl Calix[4]Pyrrole

Quantifying and modulating protein encapsulation in guanosine-based supramolecular particles

Chasing nature’s anion binders

Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? An Answer from All-Atoms Simulations

Computational Study of the C-H∙∙∙H-C Contacts in Valine-Methane Complexes.

The Molecular Origin of Enthalpy/Entropy Compensation in Biomolecular Recognition

In Vitro and In Vivo Sequestration of Phencyclidine by Me4Cucurbit[8]uril

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Tryptophan association in water driven by charge-transfer interactions with electron-deficient aromatic haptens

27 results in Keywords: molecular recognition