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Physical Chemistry

Working Paper

Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?

Martin Klajmon, Ctirad Cervinka

Version 1 posted 27 January 2022

129

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Theoretical and Computational Chemistry

Working Paper

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Chenghan Li, Francesco Paesani, Gregory A. Voth

Version 2 posted 07 January 2022

879

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Theoretical and Computational Chemistry

Working Paper

Modelling structural properties of cyanine dye nanotubes at coarse-grained level

Ilias Patmanidis, Paulo C. T. Souza, Selim Sami, Remco W. A. Havenith, Alex H. de Vries, Siewert J. Marrink

Version 1 posted 09 March 2022

248

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Biological and Medicinal Chemistry

Working Paper

Modulation of structure and dynamics of cardiac troponin by phosphorylation and mutations revealed by molecular dynamics simulations

Zeyu Yang, Steve Marston, ian gould

Version 1 posted 28 September 2022

167

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1

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Theoretical and Computational Chemistry

Working Paper

Assessing the Performance of Docking, FEP, and MM/GBSA Methods on a Series of KLK6 Inhibitors

Wemenes José Lima Silva, Renato Ferreira de Freitas

Version 1 posted 17 April 2023

316

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Biological and Medicinal Chemistry

Working Paper

Virtual quasi-2D intermediates as building blocks for plausible structural models of amyloid fibrils from proteins with complex topologies: A case study of insulin

Wojciech Puławski, Wojciech Dzwolak

Version 1 posted 08 March 2022

123

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Materials Science

Working Paper

Predicting Electrolyte Conductivity Directly from Molecular-Level Interactions

Yumin Zhang, Imanuel Bier, Venkatasubramanian Viswanathan

Version 1 posted 02 June 2022

334

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Theoretical and Computational Chemistry

Working Paper

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Vale Cofer-Shabica, Maximilian Menger, Qi Ou, Yihan Shao, Joseph Subotnik, Shirin Faraji

Version 1 posted 02 March 2022

176

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1

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Polymer Science

Working Paper

Revealing the effect of stereocontrol on intermolecular interactions between abiotic, sequence-defined macromolecules and a ligand

Maksymilian Szatko, Weronika Forysiak, Sara Kozub, Tadeusz Andruniów, Roza Szweda

Version 1 posted 29 March 2023

243

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Physical Chemistry

Working Paper

Conformational dynamics of mCherry variants: a link between sidechain motions and fluorescence brightness

Srijit Mukherjee, Premashis Manna, Nancy Douglas, Prem P. Chapagain, Ralph Jimenez

Version 2 posted 10 August 2022

452

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36 results in Coil Coatings, Molecular Dynamics, Flory Huggins, Coarse-grained in Keywords: Coil Coatings, Molecular Dynamics, Flory Huggins, Coarse-grained

Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Modelling structural properties of cyanine dye nanotubes at coarse-grained level

Modulation of structure and dynamics of cardiac troponin by phosphorylation and mutations revealed by molecular dynamics simulations

Assessing the Performance of Docking, FEP, and MM/GBSA Methods on a Series of KLK6 Inhibitors

Virtual quasi-2D intermediates as building blocks for plausible structural models of amyloid fibrils from proteins with complex topologies: A case study of insulin

Predicting Electrolyte Conductivity Directly from Molecular-Level Interactions

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Revealing the effect of stereocontrol on intermolecular interactions between abiotic, sequence-defined macromolecules and a ligand

Conformational dynamics of mCherry variants: a link between sidechain motions and fluorescence brightness

36 results in Keywords: Coil Coatings, Molecular Dynamics, Flory Huggins, Coarse-grained