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Physical Chemistry

Working Paper

Does Local Structure Bias How a Crystal Nucleus Evolves?

Kyle Hall, Zhengcai Zhang, Christian Burnham, Guang-Jun Guo, Sheelagh Carpendale, Niall J. English, Peter G. Kusalik

Version 1 posted 02 October 2018

521

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Biological and Medicinal Chemistry

Working Paper

Infrared Spectroscopy Reveals Metal independent Carbonic Anhydrase Activity in Crotonyl CoA Carboxylase/Reductase

Aharon Gomez, Matthias Tinzl, Gabriele Stoffel, Hendrik Westedt, Helmut Grubmüller, Tobias J. Erb, Esteban Vöhringer-Martinez, Sven Stripp

Version 2 posted 16 June 2023

365

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations

Renne Leini, Kari Kopra, Tatu Pantsar

Version 1 posted 12 September 2023

497

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Theoretical and Computational Chemistry

Review

Recent advances in modeling membrane beta-barrel proteins using molecular dynamics simulations: from their lipid environments to their assemblies

Anna Duncan, Ya Gao, Evert Haanappel, Wonpil Im, Matthieu Chavent

Version 1 posted 03 November 2023

385

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Inorganic Chemistry

Working Paper

No Bridge Between Us: Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)

Clorice Reinhardt, Juliet Lee, Lauren Hendricks, Tierani Green, Lily Kunczynski, August Jaunzarins Roberts, Naomi Miller, Noga Rafalin, Heather Kulik, Christopher Pollock, Rachel Narehood Austin

Version 1 posted 12 September 2024

287

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Theoretical and Computational Chemistry

Working Paper

Capturing Histone Tails Motion using all-atom Replica-Exchange with Solute Tempering (REST2) Simulations

Natacha Gillet, Laleh Allahkaram, Elise Dumont

Version 1 posted 03 November 2023

147

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Materials Chemistry

Working Paper

A Nanocavitation Approach to Understanding Water Capture, Water Release, and Framework Physical Stability in Hierarchically Porous MOFs

Jian Liu, Jesse Prelesnik, Roshan Patel, Boris Kramar, Rui Wang, Christos Malliakas, Lin Chen, J. Ilja Siepmann, Joseph Hupp

Version 1 posted 19 July 2023

360

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Theoretical and Computational Chemistry

Working Paper

DL_POLY Quantum v2.0: A modular general-purpose software for advanced path integral simulations

Nathan London, Dil K. Limbu, Mohammad R. Momeni, Farnaz A. Shakib

Version 1 posted 24 January 2024

530

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Nanoscience

Working Paper

Therapeutic peptides are preferentially solubilized in specific microenvironments within PEG-PLGA polymer nanoparticles

Raquel Lopez-Rios De Castro, Robert Ziolek, Martin Ulmschneider, Christian Lorenz

Version 1 posted 15 November 2023

137

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Materials Science

Working Paper

Automated Analysis of Interfaces, Interactions and Self-Assembly in Soft Matter Simulations

Raquel Lopez-Rios de Castro, Alejandro Santana-Bonilla, Robert M. Ziolek, Christian D. Lorenz

Version 2 posted 12 July 2024

293

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Refine Search

106 results in Molecular Dynamics Simulations in Keywords: Molecular Dynamics Simulations

Does Local Structure Bias How a Crystal Nucleus Evolves?

Infrared Spectroscopy Reveals Metal independent Carbonic Anhydrase Activity in Crotonyl CoA Carboxylase/Reductase

Binding modes of the KRAS(G12C) inhibitors GDC-6036 and LY3537982 revealed by all atom molecular dynamics simulations

Recent advances in modeling membrane beta-barrel proteins using molecular dynamics simulations: from their lipid environments to their assemblies

No Bridge Between Us: Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)

Capturing Histone Tails Motion using all-atom Replica-Exchange with Solute Tempering (REST2) Simulations

A Nanocavitation Approach to Understanding Water Capture, Water Release, and Framework Physical Stability in Hierarchically Porous MOFs

DL_POLY Quantum v2.0: A modular general-purpose software for advanced path integral simulations

Therapeutic peptides are preferentially solubilized in specific microenvironments within PEG-PLGA polymer nanoparticles

Automated Analysis of Interfaces, Interactions and Self-Assembly in Soft Matter Simulations

106 results in Keywords: Molecular Dynamics Simulations