Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Dan Mendels"'
Autor:
Cintia A. Menendez, Adil Mohamed, Gustavo R. Perez-Lemus, Adam M. Weiss, Benjamin W. Rawe, Guancen Liu, Alex E. Crolais, Emma Kenna, Fabian Byléhn, Walter Alvarado, Dan Mendels, Stuart J. Rowan, Savaş Tay, Juan J. de Pablo
Publikováno v:
Molecules, Vol 28, Iss 18, p 6643 (2023)
Recently, a high-throughput screen of 1900 clinically used drugs identified masitinib, an orally bioavailable tyrosine kinase inhibitor, as a potential treatment for COVID-19. Masitinib acts as a broad-spectrum inhibitor for human coronaviruses, incl
Externí odkaz:
https://doaj.org/article/0362185ff7ff4150b4048b49c71e8690
Autor:
Dan Mendels, Juan J. de Pablo
Publikováno v:
The Journal of Physical Chemistry Letters. 13:2830-2837
We introduce a method for elucidating and modifying the functionality of systems dominated by rare events that relies on the semiautomated tuning of their underlying free energy surface. The proposed approach seeks to construct collective variables (
Autor:
Zoran Bjelobrk, Ashwin Kumar Rajagopalan, Dan Mendels, Tarak Karmakar, Michele Parrinello, Marco Mazzotti
Publikováno v:
Bjelobrk, Z, Rajagopalan, A K, Mendels, D, Karmakar, T, Parrinello, M & Mazzotti, M 2022, ' Solubility of Organic Salts in Solvent–Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach ', Journal of Chemical Theory and Computation, vol. 18, no. 8, pp. 4952-4959 . https://doi.org/10.1021/acs.jctc.2c00304
Journal of Chemical Theory and Computation, 18 (8)
Journal of Chemical Theory and Computation, 18 (8)
We combine molecular dynamics simulations with experiments to estimate solubilities of an organic salt in complex growth environments. We predict the solubility by simulations of the growth and dissolution of ions at the crystal surface kink sites at
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a88888dd63ee082e0404d88567f1507
https://doi.org/10.1021/acs.jctc.2c00304
https://doi.org/10.1021/acs.jctc.2c00304
Publikováno v:
Crystal Growth & Design, 21 (9)
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free energy difference between the solvated solute and its crystallized sta
Publikováno v:
Journal of Chemical Theory and Computation
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable intermediates, whi
Publikováno v:
The Journal of Physical Chemistry Letters
We introduce a method to obtain one-dimensional collective variables for studying rarely occurring transitions between two metastable states separated by a high free energy barrier. No previous information, not even approximated, on the path followed
Publikováno v:
The Journal of Chemical Physics, 150 (9)
The Journal of Chemical Physics
The Journal of Chemical Physics
Several enhanced sampling methods, such as umbrella sampling or metadynamics, rely on the identification of an appropriate set of collective variables. Recently two methods have been proposed to alleviate the task of determining efficient collective
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e9b87d352277bd7b44a2bb9571f2e21
https://hdl.handle.net/20.500.11850/331753
https://hdl.handle.net/20.500.11850/331753
Publikováno v:
The Journal of Chemical Physics
The Journal of Chemical Physics, 149 (19)
The Journal of Chemical Physics, 149 (19)
Many processes of scientific importance are characterized by time scales that extend far beyond the reach of standard simulation techniques. To circumvent this impediment, a plethora of enhanced sampling methods has been developed. One important clas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39c2a9f60b25ca1b1a28dc357d5c48ca
Publikováno v:
Journal of Chemical Theory and Computation
We introduce an extension of a recently published method [ Mendels et al. J. Phys. Chem. Lett. 2018 , 9 , 2776 - 2781 ] to obtain low-dimensional collective variables for studying multiple states free energy processes in chemical reactions. The only
Autor:
Nir Tessler, Dan Mendels
Publikováno v:
The Journal of Physical Chemistry C. 117:24740-24745
Phenomenological transport models of disordered systems often provide useful tools for experimental analysis and device engineering but provide limited insight into the microscopic detail underlying the transport mechanism and its effect on the macro