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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Working Paper

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ensemble refinement

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4 results in Keywords: ensemble refinement

Theoretical and Computational Chemistry

Empirical optimization of molecular simulation force fields by Bayesian inference

Jürgen Köfinger, Gerhard Hummer

Version 2 posted 10 August 2021

752

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Theoretical and Computational Chemistry

BICePs v2.0: Software for Ensemble Reweighting using Bayesian Inference of Conformational Populations

Robert Raddi, Yunhui Ge, Vincent Voelz

Version 1 posted 17 October 2022

211

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Theoretical and Computational Chemistry

Encoding prior knowledge in ensemble refinement

Jürgen Köfinger, Gerhard Hummer

Version 3 posted 20 February 2024

441

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Biological and Medicinal Chemistry

Efficient Ensemble Refinement by Reweighting

Juergen Koefinger, Lukas S. Stelzl, Klaus Reuter, Cesar Allande, Katrin Reichel, Gerhard Hummer

Version 2 posted 12 March 2019

1,330

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