Search

6 results in Keywords: Potential of Mean Force

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

468

Downloads

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

183

Downloads

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

190

Downloads

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

860

Downloads

Physical Chemistry

Working Paper

The repetitive local sampling and the local distribution theory

PU TIAN

Version 3 posted 06 October 2021

379

Downloads

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

Downloads

Search

Refine Search

6 results in Potential of Mean Force in Keywords: Potential of Mean Force

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

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

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

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

6 results in Keywords: Potential of Mean Force