Supporting Material: Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations

Karrenbrock, Maurice; Rizzi, Valerio; Procacci, Piero; Gervasio, Francesco Luigi

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Dataset . 2023

License: CC BY

Data sources: ZENODO

ZENODO

Dataset . 2023

License: CC BY

Data sources: Datacite

ZENODO

Dataset . 2023

License: CC BY

Data sources: Datacite

Supporting Material: Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations

Research datakeyboard_double_arrow_right Dataset 29 Sep 2023 English Publisher:Zenodo

Authors: Karrenbrock, Maurice; Rizzi, Valerio; Procacci, Piero; Gervasio, Francesco Luigi;

doi: 10.5281/zenodo.8377371 , 10.5281/zenodo.8377370

Supporting Material: Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations

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Abstract

We acknowledge PRACE and the Swiss National Supercomputing Centre (CSCS) for large supercomputer time allocations on Piz Daint, project IDs: pr126, s1107, s1169, s1228. FLG acknowledges the Swiss National Science Foundation and Bridge for financial support (projects number: 200021_204795 and 40B2-0_203628). PP acknowledges the National Recovery and Resilience Plan, Mission 4 Component 2 - Investment 1.4

Supporting Material: Addressing Suboptimal Poses in Nonequilibrium Alchemical CalculationsAddressing Suboptimal Poses in Nonequilibrium Alchemical CalculationsMaurice Karrenbrock, Valerio Rizzi, Piero Procacci, and Francesco Luigi GervasioThe Journal of Physical Chemistry BDOI: 10.1021/acs.jpcb.3c06516https://pubs.acs.org/doi/10.1021/acs.jpcb.3c06516

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University of Geneva
Switzerland
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