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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

739

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1

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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

361

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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

219

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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

511

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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

482

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Physical Chemistry

Working Paper

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

Massimo Delle Piane, Luca Pesce, Matteo Cioni, G. M. Pavan

Version 1 posted 25 March 2022

248

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Materials Chemistry

Review

Molecular simulation approaches to study crystal nucleation from solutions: theoretical considerations and computational challenges

Aaron Finney, Matteo Salvalaglio

Version 3 posted 04 October 2023

1,248

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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

104

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Theoretical and Computational Chemistry

Working Paper

Computational screening of hydrophobic zeolites for the removal of emerging organic contaminants from water

Jakob Brauer, Michael Fischer

Version 2 posted 26 February 2024

143

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Theoretical and Computational Chemistry

Working Paper

Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

Amir Haji-Akbari, Brian Shoemaker

Version 1 posted 09 October 2023

139

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Refine Search

19 results in molecular simulations in Keywords: molecular simulations

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

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

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

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

Reconstructing Reactivity in Dynamic Host-Guest Systems at Atomistic Resolution: Amide Hydrolysis Under Confinement in the Cavity of a Coordination Cage

Molecular simulation approaches to study crystal nucleation from solutions: theoretical considerations and computational challenges

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

Computational screening of hydrophobic zeolites for the removal of emerging organic contaminants from water

Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

19 results in Keywords: molecular simulations