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Intramolecular charge-assisted hydrogen bond strength in pseudochair carboxyphosphate.
J Phys Chem B. 2015 Jan 22;119(3):1184-91. doi: 10.1021/jp506796r. Epub 2014 Dec 4.
J Phys Chem B. 2015.
PMID: 25405523
Free PMC article.
Multiscale simulation approaches to modeling drug-protein binding.
Jagger BR, Kochanek SE, Haldar S, Amaro RE, Mulholland AJ.
Jagger BR, et al. Among authors: kochanek se.
Curr Opin Struct Biol. 2020 Apr;61:213-221. doi: 10.1016/j.sbi.2020.01.014. Epub 2020 Feb 26.
Curr Opin Struct Biol. 2020.
PMID: 32113133
Review.
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Mesoscale All-Atom Influenza Virus Simulations Suggest New Substrate Binding Mechanism.
Durrant JD, Kochanek SE, Casalino L, Ieong PU, Dommer AC, Amaro RE.
Durrant JD, et al. Among authors: kochanek se.
ACS Cent Sci. 2020 Feb 26;6(2):189-196. doi: 10.1021/acscentsci.9b01071. Epub 2020 Feb 19.
ACS Cent Sci. 2020.
PMID: 32123736
Free PMC article.
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