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Page 1
Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design.
J Chem Theory Comput. 2023 Jun 13;19(11):3080-3090. doi: 10.1021/acs.jctc.3c00009. Epub 2023 May 23.
J Chem Theory Comput. 2023.
PMID: 37219932
Water Thermodynamics of Peptide Toxin Binding Sites on Ion Channels.
Shah B, Sindhikara D, Borrelli K, Leffler AE.
Shah B, et al. Among authors: borrelli k.
Toxins (Basel). 2020 Oct 12;12(10):652. doi: 10.3390/toxins12100652.
Toxins (Basel). 2020.
PMID: 33053750
Free PMC article.
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High throughput evaluation of macrocyclization strategies for conformer stabilization.
Sindhikara D, Borrelli K.
Sindhikara D, et al. Among authors: borrelli k.
Sci Rep. 2018 Apr 26;8(1):6585. doi: 10.1038/s41598-018-24766-5.
Sci Rep. 2018.
PMID: 29700331
Free PMC article.
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Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling.
Sindhikara D, Spronk SA, Day T, Borrelli K, Cheney DL, Posy SL.
Sindhikara D, et al. Among authors: borrelli k.
J Chem Inf Model. 2017 Aug 28;57(8):1881-1894. doi: 10.1021/acs.jcim.7b00052. Epub 2017 Aug 8.
J Chem Inf Model. 2017.
PMID: 28727915
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Prediction of Protein-Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations.
Clark AJ, Tiwary P, Borrelli K, Feng S, Miller EB, Abel R, Friesner RA, Berne BJ.
Clark AJ, et al. Among authors: borrelli k.
J Chem Theory Comput. 2016 Jun 14;12(6):2990-8. doi: 10.1021/acs.jctc.6b00201. Epub 2016 May 13.
J Chem Theory Comput. 2016.
PMID: 27145262
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