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Emília Pécora de Barros
Emília Pécora de Barros
Altri nomiEmilia P. Barros
Email verificata su phys.chem.ethz.ch - Home page
Titolo
Citata da
Citata da
Anno
Beyond shielding: the roles of glycans in the SARS-CoV-2 spike protein
L Casalino, Z Gaieb, JA Goldsmith, CK Hjorth, AC Dommer, AM Harbison, ...
ACS central science 6 (10), 1722-1734, 2020
7312020
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ...
The International Journal of High Performance Computing Applications 35 (5 …, 2021
1482021
The flexibility of ACE2 in the context of SARS-CoV-2 infection
EP Barros, L Casalino, Z Gaieb, AC Dommer, Y Wang, L Fallon, ...
Biophysical journal 120 (6), 1072-1084, 2021
1102021
Incorporation of sensing modalities into de novo designed fluorescence-activating proteins
JC Klima, LA Doyle, JD Lee, M Rappleye, LA Gagnon, MY Lee, EP Barros, ...
Nature communications 12 (1), 1-19, 2021
352021
Markov state models and NMR uncover an overlooked allosteric loop in p53
EP Barros, Ö Demir, J Soto, MJ Cocco, RE Amaro
Chemical science 12 (5), 1891-1900, 2021
292021
Impacts of Lipase Enzyme on the Surface Properties of Marine Aerosols
JM Schiffer, M Luo, AC Dommer, G Thoron, M Pendergraft, MV Santander, ...
The Journal of Physical Chemistry Letters 9 (14), 3839-3849, 2018
292018
An integrated view of p53 dynamics, function, and reactivation
Ö Demir, EP Barros, TL Offutt, M Rosenfeld, RE Amaro
Current opinion in structural biology 67, 187-194, 2021
272021
Improving the efficiency of ligand-binding protein design with molecular dynamics simulations
EP Barros, JM Schiffer, A Vorobieva, J Dou, D Baker, RE Amaro
Journal of chemical theory and computation 15 (10), 5703-5715, 2019
232019
Electrostatic interactions as mediators in the allosteric activation of protein kinase A RIα
E P. Barros, RD Malmstrom, K Nourbakhsh, JC Del Rio, AP Kornev, ...
Biochemistry 56 (10), 1536-1545, 2017
172017
Frame Shifts Affect the Stability of Collagen Triple Helices
T Fiala, EP Barros, MO Ebert, E Ruijsenaars, S Riniker, H Wennemers
Journal of the American Chemical Society 144 (40), 18642-18649, 2022
132022
Predicting Collagen Triple Helix Stability through Additive Effects of Terminal Residues and Caps
T Fiala, EP Barros, R Heeb, S Riniker, H Wennemers
Angewandte Chemie, 2022
122022
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure
B Ries, K Normak, RG Weiß, S Rieder, EP Barros, C Champion, G König, ...
Journal of computer-aided molecular design 36 (2), 117-130, 2022
112022
Recent developments in multiscale free energy simulations
EP Barros, B Ries, L Böselt, C Champion, S Riniker
Current Opinion in Structural Biology 72, 55-62, 2022
72022
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of …
SR Rieder, B Ries, K Schaller, C Champion, EP Barros, ...
Journal of Chemical Information and Modeling, 2022
52022
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities
EP Barros, B Ries, C Champion, SR Rieder, S Riniker
42022
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff
SR Rieder, B Ries, A Kubincová, C Champion, EP Barros, ...
The Journal of Chemical Physics 157 (10), 104117, 2022
32022
On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations
AJ Lopez, EP Barros, L Martínez
Journal of Chemical Information and Modeling 60 (2), 747-755, 2019
32019
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS
SR Rieder, B Ries, C Champion, EP Barros, PH Hünenberger, S Riniker
Chimia 76 (4), 327-330, 2022
2022
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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