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Biological and Medicinal Chemistry

Working Paper

An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains

Filip Fratev, suman sirimulla

Version 2 posted 27 February 2019

1,508

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1

Citations

Theoretical and Computational Chemistry

Working Paper

MASSA Algorithm: automated rational sampling of training and test subsets for QSAR modelling

Gabriel Corrêa Veríssimo, Simone Queiroz Pantaleão, Philipe de Oliveira Fernandes, Jadson Castro Gertrudes, Thales Kronenberger, Kathia Maria Honório, Vinicius Gonçalves Maltarollo

Version 3 posted 29 September 2023

611

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Analytical Chemistry

Working Paper

Utilization of a Portable Sampler for Liquefied Natural Gas Composition and Particles at Refueling Stations

Aron Hakonen, Anders Karlsson, Per Borchardt, Haleh Bohlén, Karine Arrhenius

Version 1 posted 02 December 2020

239

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Theoretical and Computational Chemistry

Working Paper

Assessing Methods and Obstacles in Chemical Space Exploration

Shawn Reeves, Benjamin DiFrancesco, Vijay Shahani, Stephen S. MacKinnon, Andreas Windemuth, Andrew E. Brereton

Version 3 posted 23 October 2020

699

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Biological and Medicinal Chemistry

Working Paper

NMR Resolution Enhancement and Homonuclear Decoupling Using Non-Uniform Weighted Sampling

Chris Waudby, John Christodoulou

Version 1 posted 20 March 2020

706

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1

Citations

Analytical Chemistry

Working Paper

Investigations into Sampling Approaches for Chemical Analysis of Latent Fingermark Residue

Buddhika Dorakumbura, Francesco Busetti, Simon W. Lewis

Version 3 posted 11 April 2019

896

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Catalysis

Review

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

Robert H. Lavroff, Harry W.T. Morgan, Zisheng Zhang, Patricia Poths, Anastassia N. Alexandrova

Version 1 posted 11 March 2022

210

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Theoretical and Computational Chemistry

Working Paper

Sampling and Mapping Chemical Space with Extended Similarity Indices

Kenneth Lopez Perez, Edgar Lopez Lopez, Jose Luis Medina Franco, Ramon Miranda-Quintana

Version 1 posted 26 July 2023

318

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Materials Science

Working Paper

Enhancing High-Fidelity Neural Network Potentials through Low-Fidelity Sampling

Gang Seob Jung

Version 1 posted 23 May 2024

157

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9 results in Sampling in Keywords: Sampling

An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains

MASSA Algorithm: automated rational sampling of training and test subsets for QSAR modelling

Utilization of a Portable Sampler for Liquefied Natural Gas Composition and Particles at Refueling Stations

Assessing Methods and Obstacles in Chemical Space Exploration

NMR Resolution Enhancement and Homonuclear Decoupling Using Non-Uniform Weighted Sampling

Investigations into Sampling Approaches for Chemical Analysis of Latent Fingermark Residue

Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

Sampling and Mapping Chemical Space with Extended Similarity Indices

Enhancing High-Fidelity Neural Network Potentials through Low-Fidelity Sampling

9 results in Keywords: Sampling