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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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Materials Science

Working Paper

Predicting Electrolyte Conductivity Directly from Molecular-Level Interactions

Yumin Zhang, Imanuel Bier, Venkatasubramanian Viswanathan

Version 1 posted 02 June 2022

340

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Theoretical and Computational Chemistry

Working Paper

Phase-field modelling of molecular dynamics with diffusive motions

Kairi Masuda

Version 1 posted 30 August 2022

125

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Theoretical and Computational Chemistry

Working Paper

Atomistic simulations of dopamine diffusion dynamics on a pristine graphene surface

Qizhang Jia, Cheng Yang, B. Jill Venton, Kateri H. DuBay

Version 1 posted 22 October 2021

297

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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

131

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Dynamics and Network Analysis Reveal the Contrasting Roles of Polar Solutes Within Organic Phase Amphiphile Aggregation

Biswajit Sadhu, Aurora E. Clark

Version 3 posted 28 January 2022

451

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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

886

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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

472

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Theoretical and Computational Chemistry

Working Paper

Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

Emily Lythell, Reynier Suardíaz, Philip Hinchliffe, Sofia Oliveira, Marc van der Kamp, James Spencer, Adrian Mulholland

Version 1 posted 25 April 2024

79

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Theoretical and Computational Chemistry

Working Paper

Molecular Docking and Molecular Dynamics Simulation to Predict Inhibitors Against HIV Envelope 1 Protein

Mustafa Arif, Gaurav Sharma

Version 1 posted 10 April 2024

94

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44 results in UBDB, Electrostatic interaction energy, HIV protease, drug discovery, molecular dynamics in Keywords: UBDB, Electrostatic interaction energy, HIV protease, drug discovery, molecular dynamics

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

Predicting Electrolyte Conductivity Directly from Molecular-Level Interactions

Phase-field modelling of molecular dynamics with diffusive motions

Atomistic simulations of dopamine diffusion dynamics on a pristine graphene surface

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

Molecular Dynamics and Network Analysis Reveal the Contrasting Roles of Polar Solutes Within Organic Phase Amphiphile Aggregation

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

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

Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

Molecular Docking and Molecular Dynamics Simulation to Predict Inhibitors Against HIV Envelope 1 Protein

44 results in Keywords: UBDB, Electrostatic interaction energy, HIV protease, drug discovery, molecular dynamics