Amaro RE - Search Results

1

The flexibility of ACE2 in the context of SARS-CoV-2 infection.

Barros EP, Casalino L, Gaieb Z, Dommer AC, Wang Y, Fallon L, Raguette L, Belfon K, Simmerling C, Amaro RE. Barros EP, et al. Among authors: amaro re. Biophys J. 2021 Mar 16;120(6):1072-1084. doi: 10.1016/j.bpj.2020.10.036. Epub 2020 Nov 13. Biophys J. 2021. PMID: 33189680 Free PMC article.

2

Computational studies of the effect of the S23D/S24D troponin I mutation on cardiac troponin structural dynamics.

Cheng Y, Lindert S, Kekenes-Huskey P, Rao VS, Solaro RJ, Rosevear PR, Amaro R, McCulloch AD, McCammon JA, Regnier M. Cheng Y, et al. Biophys J. 2014 Oct 7;107(7):1675-85. doi: 10.1016/j.bpj.2014.08.008. Biophys J. 2014. PMID: 25296321 Free PMC article.

3

Molecular dynamics analysis of antibody recognition and escape by human H1N1 influenza hemagglutinin.

Ieong P, Amaro RE, Li WW. Ieong P, et al. Among authors: amaro re. Biophys J. 2015 Jun 2;108(11):2704-12. doi: 10.1016/j.bpj.2015.04.025. Biophys J. 2015. PMID: 26039171 Free PMC article.

4

Capturing Invisible Motions in the Transition from Ground to Rare Excited States of T4 Lysozyme L99A.

Schiffer JM, Feher VA, Malmstrom RD, Sida R, Amaro RE. Schiffer JM, et al. Among authors: amaro re. Biophys J. 2016 Oct 18;111(8):1631-1640. doi: 10.1016/j.bpj.2016.08.041. Biophys J. 2016. PMID: 27760351 Free PMC article.

5

A Kepler Workflow Tool for Reproducible AMBER GPU Molecular Dynamics.

Purawat S, Ieong PU, Malmstrom RD, Chan GJ, Yeung AK, Walker RC, Altintas I, Amaro RE. Purawat S, et al. Among authors: amaro re. Biophys J. 2017 Jun 20;112(12):2469-2474. doi: 10.1016/j.bpj.2017.04.055. Biophys J. 2017. PMID: 28636905 Free PMC article.

6

POVME 3.0: Software for Mapping Binding Pocket Flexibility.

Wagner JR, Sørensen J, Hensley N, Wong C, Zhu C, Perison T, Amaro RE. Wagner JR, et al. Among authors: amaro re. J Chem Theory Comput. 2017 Sep 12;13(9):4584-4592. doi: 10.1021/acs.jctc.7b00500. Epub 2017 Aug 30. J Chem Theory Comput. 2017. PMID: 28800393 Free PMC article.

7

D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Gaieb Z, Liu S, Gathiaka S, Chiu M, Yang H, Shao C, Feher VA, Walters WP, Kuhn B, Rudolph MG, Burley SK, Gilson MK, Amaro RE. Gaieb Z, et al. Among authors: amaro re. J Comput Aided Mol Des. 2018 Jan;32(1):1-20. doi: 10.1007/s10822-017-0088-4. Epub 2017 Dec 4. J Comput Aided Mol Des. 2018. PMID: 29204945 Free PMC article.

8

Ensemble Docking in Drug Discovery.

Amaro RE, Baudry J, Chodera J, Demir Ö, McCammon JA, Miao Y, Smith JC. Amaro RE, et al. Biophys J. 2018 May 22;114(10):2271-2278. doi: 10.1016/j.bpj.2018.02.038. Epub 2018 Mar 30. Biophys J. 2018. PMID: 29606412 Free PMC article. Review.

9

Impacts of Lipase Enzyme on the Surface Properties of Marine Aerosols.

Schiffer JM, Luo M, Dommer AC, Thoron G, Pendergraft M, Santander MV, Lucero D, Pecora de Barros E, Prather KA, Grassian VH, Amaro RE. Schiffer JM, et al. Among authors: amaro re. J Phys Chem Lett. 2018 Jul 19;9(14):3839-3849. doi: 10.1021/acs.jpclett.8b01363. Epub 2018 Jun 29. J Phys Chem Lett. 2018. PMID: 29916254

10

Dynamics and Molecular Mechanisms of p53 Transcriptional Activation.

Offutt TL, Ieong PU, Demir Ö, Amaro RE. Offutt TL, et al. Among authors: amaro re. Biochemistry. 2018 Nov 20;57(46):6528-6537. doi: 10.1021/acs.biochem.8b01005. Epub 2018 Nov 12. Biochemistry. 2018. PMID: 30388364 Free PMC article.

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