Zobrazeno 1 - 10
of 55
pro vyhledávání: '"Alexis Paz"'
Autor:
Giulio Alberini, Sergio Alexis Paz, Beatrice Corradi, Cameron F. Abrams, Fabio Benfenati, Luca Maragliano
Publikováno v:
Journal of Chemical Theory and Computation. 19:2953-2972
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::65d86c779c1e28396c1e78994fdf7af7
https://doi.org/10.1021/acs.jctc.2c00990
https://doi.org/10.1021/acs.jctc.2c00990
Autor:
María Belén Oviedo, Francisco Fernandez, Manuel Otero, Ezequiel P. M. Leiva, Sergio Alexis Paz
Publikováno v:
The Journal of Physical Chemistry A. 127:2637-2645
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30588028acb544cee8d7351c71e98d66
https://doi.org/10.1021/acs.jpca.3c00075
https://doi.org/10.1021/acs.jpca.3c00075
The predictive power of molecular dynamic simulations is mainly restricted by the time scale and model accuracy. Many systems of current relevance are of such complexity that requires addressing both issues simultaneously. This is the case of silicon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df5997ce749405ee83f94a2e491d5f5f
https://doi.org/10.26434/chemrxiv-2022-5s955
https://doi.org/10.26434/chemrxiv-2022-5s955
Publikováno v:
Journal of Computer-Aided Molecular Design
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Screening already approved drugs for activity against a novel pathogen can be an important part of global rapid-response strategies in pandemics. Such high-throughput repurposing screens have already identifed several existing drugs with potential to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63be36ad62e05b9851bfadacb059804b
https://doi.org/10.1007/s10822-021-00432-3
https://doi.org/10.1007/s10822-021-00432-3
Autor:
Alejandra Londono-Calderon, Sergio Alexis Paz, Sergio Mejía-Rosales, Marcelo M. Mariscal, Ulises Santiago, Eduardo M. Bringa, Juan A. de la Rosa Abad, German Soldano, Miguel Jose Yacaman
Publikováno v:
The Journal of Physical Chemistry C. 125:25298-25306
In the search for new mechanisms to improve and control the mechanical properties of nanostructures, the idea of tuning the strength through composition is appealing because of the extensive experi...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9480f52b691201c2294dec1e2ed6984c
https://doi.org/10.1021/acs.jpcc.1c07685
https://doi.org/10.1021/acs.jpcc.1c07685
Autor:
Giulio Alberini, S. Alexis Paz, Beatrice Corradi, Cameron Abrams, Fabio Benfenati, Luca Maragliano
The recent determination of cryo-EM structures of voltage-gated sodium (Nav)channels has revealed many details of these proteins. However, knowledge of ionic permeation through the Nav pore remains limited. In this work, we performed atomistic molecu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1d64c9527b1ca2673a178aad9d3efc22
https://doi.org/10.1101/2022.09.29.509656
https://doi.org/10.1101/2022.09.29.509656
Autor:
Manuel Otero, Daniel E. Barraco, Sergio Alexis Paz, Ezequiel P. M. Leiva, Francisco Arnalich Fernández
Publikováno v:
Physical Chemistry Chemical Physics. 23:16776-16784
Motivated by the abundant experimental work in the area of Li-ion batteries, in the present work we characterize via computer simulations the structure of Si–Li amorphous alloys in a wide range of compositions. Using a reactive force field we propo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9186760f22affdd45205e3359a8c3a14
https://doi.org/10.1039/d1cp02216d
https://doi.org/10.1039/d1cp02216d
Autor:
Alberini, Giulio, Alexis Paz, Sergio, Corradi, Beatrice, Abrams, Cameron F., Benfenati, Fabio, Maragliano, Luca
Publikováno v:
Journal of Chemical Theory & Computation; 5/23/2023, Vol. 19 Issue 10, p2953-2972, 20p
Publikováno v:
The Journal of Physical Chemistry C. 124:24009-24016
The coalescence of two nanoparticles is a fundamental process that plays a dominant role in the formation of new nanoparticles. It constitutes a direct way to synthesize bimetallic nanoparticles wi...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::868b8544950feb6ee1546e4b2d556b85
https://doi.org/10.1021/acs.jpcc.0c07619
https://doi.org/10.1021/acs.jpcc.0c07619
Autor:
S. Alexis Paz, Cameron F. Abrams
Publikováno v:
Computation, Vol 6, Iss 2, p 27 (2018)
In this work, we study the influence of hidden barriers on the convergence behavior of three free-energy calculation methods: well-tempered metadynamics (WTMD), adaptive-biasing forces (ABF), and on-the-fly parameterization (OTFP). We construct a sim
Externí odkaz:
https://doaj.org/article/ffb09c17d7dd461f81ab7ad71c9d8d74