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6 results in Keywords: potential of mean force

Theoretical and Computational Chemistry

Working Paper

Calculating Binding Free Energies in Model Host-Guest Systems with Unrestrained Advanced Sampling

Andrew V. Marquardt, Mohsen Farshad, Jonathan K. Whitmer

Version 1 posted 26 October 2023

326

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Theoretical and Computational Chemistry

Working Paper

How domain segregation in ionic liquids stabilizes nanoparticles and establish long-range ordering – a computational study

Kalil Bernardino

Version 1 posted 05 April 2024

140

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Theoretical and Computational Chemistry

Working Paper

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

Kuntal Ghosh, Timothy Loose, Gregory Voth

Version 2 posted 20 November 2023

568

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Theoretical and Computational Chemistry

Working Paper

Potential of Mean Force Calculation Using Non-Uniform Sampling Windows for Optimal Computational Efficiency

Naveen Kumar Vasudevan, Dongyang Li, Li Xi

Version 1 posted 18 July 2023

315

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Theoretical and Computational Chemistry

Working Paper

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

Fréderic Célerse, Theo Jaffrelot-Inizan, Louis Lagardère, Olivier Adjoua, Pierre Monmarché, Yinglong Miao, Etienne Derat, Jean-Philip Piquemal

Version 4 posted 03 December 2021

984

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Physical Chemistry

Working Paper

The repetitive local sampling and the local distribution theory

PU TIAN

Version 3 posted 06 October 2021

447

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6 results in potential of mean force in Keywords: potential of mean force

Calculating Binding Free Energies in Model Host-Guest Systems with Unrestrained Advanced Sampling

How domain segregation in ionic liquids stabilizes nanoparticles and establish long-range ordering – a computational study

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

Potential of Mean Force Calculation Using Non-Uniform Sampling Windows for Optimal Computational Efficiency

An Efficient GaMD Multi-Level Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems

The repetitive local sampling and the local distribution theory

6 results in Keywords: potential of mean force