Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Abraham C. Stern"'
Autor:
Jean Charle Yaacoub, Artem Cherkasov, Carl Perez, Anh-Tien Ton, Natalie C. J. Strynadka, Fuqiang Ban, Hazem Mslati, François Jean, James Gleave, Francesco Gentile, Michael Fernandez, Eric Leblanc, Bill Wong, Abraham C. Stern
Publikováno v:
Chemical Science
Recent explosive growth of ‘make-on-demand’ chemical libraries brought unprecedented opportunities but also significant challenges to the field of computer-aided drug discovery. To address this expansion of the accessible chemical universe, molec
Publikováno v:
Bioinformatics (Oxford, England).
Summary Deep learning (DL) can significantly accelerate virtual screening of ultra-large chemical libraries, enabling the evaluation of billions of compounds at a fraction of the computational cost and time required by conventional docking. Here, we
Autor:
Shantenu Jha, Julio D.C. Maia, Emilia P. Barros, Matteo Turilli, Abraham C. Stern, John E. Stone, Syma Khalid, Abigail C. Dommer, Surl-Hee Ahn, Lillian T. Chong, Austin Clyde, Zied Gaieb, Heng Ma, Thorsten Kurth, Lorenzo Casalino, John McCalpin, David J. Hardy, Tom Gibbs, Rommie E. Amaro, Anthony T. Bogetti, Arvind Ramanathan, Carlos Simmerling, Anda Trifan, Hyungro Lee, James C. Phillips, Mahidhar Tatineni, Alexander Brace, Lei Huang, Terra Sztain
Publikováno v:
bioRxiv
article-version (status) pre
article-version (number) 1
The International Journal of High Performance Computing Applications
article-version (status) pre
article-version (number) 1
The International Journal of High Performance Computing Applications
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike protein, t
Autor:
Arvind Ramanathan, Kyle Chard, Ben Blaiszik, Peter V. Coveney, Thomas Brettin, Rick Stevens, Ashka Shah, Kristopher Keipert, Gerald Mathias, Andre Merzky, Junqi Yin, Alexander Partin, Yadu Babuji, Shunzhou Wan, Dario Alfè, Austin Clyde, Matteo Turilli, Zhuozhao Li, Abraham C. Stern, Aymen Al Saadi, Dieter Kranzlmüller, Mikhail Titov, Ryan Chard, Heng Ma, Hyungro Lee, Agastya P. Bhati, A. Tsaris, Tom Gibbs, David Wifling, Ian Foster, Alexander Brace, Shantenu Jha, Li Tan, Hubertus J. J. van Dam, Thorsten Kurth, Anda Trifan
Publikováno v:
ICPP
The drug discovery process currently employed in the pharmaceutical industry typically requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive and too slow, especially in emergencies like the COVID-19 pandemic.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c050c3717d31a1c4cedbd76733494b54
Autor:
John C. Hemminger, Krista M. Parry, Kathryn A. Perrine, Abraham C. Stern, Bernd Winter, Douglas J. Tobias, J. Alfredo Freites, Michael J. Makowski, Marijke H. C. Van Spyk
Publikováno v:
Proceedings of the National Academy of Sciences of the USA
It is now well established by numerous experimental and computational studies that the adsorption propensities of inorganic anions conform to the Hofmeister series. The adsorption propensities of inorganic cations, such as the alkali metal cations, h
Publikováno v:
The Journal of Physical Chemistry C. 120:17555-17563
We report molecular dynamics simulations of acetonitrile–water binary solutions at concentrations of 0.032–0.59 mole fraction. We find that at low bulk concentration acetonitrile has an enhanced population near the liquid/vapor interface. The sur
Autor:
Kathryn A, Perrine, Krista M, Parry, Abraham C, Stern, Marijke H C, Van Spyk, Michael J, Makowski, J Alfredo, Freites, Bernd, Winter, Douglas J, Tobias, John C, Hemminger
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America. 114(51)
Ion adsorption to the interfaces of aqueous salt solutions plays a key role in a wide variety of chemical and biochemical processes. For example, the adsorption of ions to the surface of aqueous aerosol particles in the atmosphere influences their re
Autor:
Abraham C. Stern, Douglas M. Franz, Adam Hogan, Tony Pham, Matthew Mostrom, Meagan Mulcair, Alejandro Navas, Christian R. Cioce, Brant Tudor, Brian Space, Luciano Enrique Laratelli, Katherine A. Forrest, Keith McLaughlin, Jonathan L. Belof
Publikováno v:
Advanced Theory and Simulations. 2:1900113
Autor:
Samar G. Moussa, Jonathan D. Raff, Abraham C. Stern, Barbara J. Finlayson-Pitts, Christopher W. Dilbeck, Douglas J. Tobias
Publikováno v:
Phys. Chem. Chem. Phys.. 15:448-458
Nitric acid in air is formed by atmospheric reactions of oxides of nitrogen and is removed primarily through deposition to surfaces, either as the gas or after conversion to particulate nitrate. Many of the surfaces and particles have organic coating
Autor:
Keith McLaughlin, Michael J. Zaworotko, Abraham C. Stern, Katherine A. Forrest, Jonathan L. Belof, Tony Pham, Brian Space
Publikováno v:
The Journal of Physical Chemistry C. 116:15538-15549
Grand canonical Monte Carlo (GCMC) simulations were performed to investigate hydrogen sorption in an rht-type metal–organic framework (MOF), PCN-61. The MOF was shown to have a large hydrogen uptake, and this was studied using three different hydro