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Reconciling Simulations and Experiments With BICePs: A Review.
Front Mol Biosci. 2021 May 11;8:661520. doi: 10.3389/fmolb.2021.661520. eCollection 2021.
Front Mol Biosci. 2021.
PMID: 34046431
Free PMC article.
Review.
Stacking Gaussian processes to improve [Formula: see text] predictions in the SAMPL7 challenge.
Raddi RM, Voelz VA.
Raddi RM, et al.
J Comput Aided Mol Des. 2021 Sep;35(9):953-961. doi: 10.1007/s10822-021-00411-8. Epub 2021 Aug 7.
J Comput Aided Mol Des. 2021.
PMID: 34363562
Free PMC article.
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BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations.
Raddi RM, Ge Y, Voelz VA.
Raddi RM, et al.
J Chem Inf Model. 2023 Apr 24;63(8):2370-2381. doi: 10.1021/acs.jcim.2c01296. Epub 2023 Apr 7.
J Chem Inf Model. 2023.
PMID: 37027181
Free PMC article.
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Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host-guest challenge.
Hurley MFD, Raddi RM, Pattis JG, Voelz VA.
Hurley MFD, et al. Among authors: raddi rm.
Phys Chem Chem Phys. 2023 Dec 6;25(47):32393-32406. doi: 10.1039/d3cp02197a.
Phys Chem Chem Phys. 2023.
PMID: 38009066
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Markov State Model of Solvent Features Reveals Water Dynamics in Protein-Peptide Binding.
Raddi RM, Voelz VA.
Raddi RM, et al.
J Phys Chem B. 2023 Dec 21;127(50):10682-10690. doi: 10.1021/acs.jpcb.3c04775. Epub 2023 Dec 11.
J Phys Chem B. 2023.
PMID: 38078851
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