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Physical Chemistry

Working Paper

Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules

Guilherme Duarte Ramos Matos, David Mobley

Version 1 posted 10 May 2018

757

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1

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Biological and Medicinal Chemistry

Working Paper

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitors

The COVID Moonshot Consortium, John Chodera, Alpha Lee, Nir London, Frank von Delft

Version 2 posted 19 October 2021

2,494

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4

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Materials Science

Working Paper

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Matthew Witman, Sanliang Ling, Vitalie Stavila, Pavithra Wijeratne, Hiroyasu Furukawa, Mark Allendorf

Version 1 posted 27 August 2020

381

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Theoretical and Computational Chemistry

Working Paper

Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

Veselina Marinova, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 2 posted 26 July 2019

723

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Physical Chemistry

Working Paper

Optical Properties of Photodynamic Therapy Drugs in Different Environments: The Paradigmatic Case of Temoporfin

busenur Aslanoglu, Ilya Yakavets, Vladimir Zorin, Henri-Pierre Lassalle, Francesca Ingrosso, Antonio Monari, Saron Catak

Version 2 posted 17 June 2020

722

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Physical Chemistry

Working Paper

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, François-Xavier Coudert, Daniel D. Többens, Dirk Wallacher, Nico Grimm, Stefan Kaskel

Version 1 posted 28 January 2020

531

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Version 2 posted 09 May 2023

895

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Physical Chemistry

Working Paper

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

Mattia Perrone, Riccardo Capelli, Charly Empereur-mot, Ali Hassanali, Giovanni M. Pavan

Version 1 posted 27 July 2023

143

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Theoretical and Computational Chemistry

Working Paper

Correlations in charged multi-pore systems: Implications for enhancing selectivity and permeability in nanoporous membranes

Brian A Shoemaker, Omar Khalifa, Amir Haji-Akbari

Version 1 posted 29 November 2023

195

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Catalysis

Working Paper

Single Atom Catalysis in aqueous conditions: enhanced interfacial water dissociation on a Fe-porphyrin graphene defect

Laura Scalfi, Maximilian R. Becker, Roland R. Netz, Marie-Laure Bocquet

Version 1 posted 31 May 2023

273

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29 results in molecular simulations in Keywords: molecular simulations

Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules

Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitors

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Solvent Dynamics and Thermodynamics at the Crystal-Solution Interface of Ibuprofen

Optical Properties of Photodynamic Therapy Drugs in Different Environments: The Paradigmatic Case of Temoporfin

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables

Correlations in charged multi-pore systems: Implications for enhancing selectivity and permeability in nanoporous membranes

Single Atom Catalysis in aqueous conditions: enhanced interfacial water dissociation on a Fe-porphyrin graphene defect

29 results in Keywords: molecular simulations