Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Ivan S. Ufimtsev"'
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America
Significance Determination of macromolecular crystal structures by molecular replacement (MR) uses a related structure to generate approximate phases for the unknown crystal. MR fails if the search model is too dissimilar to the unknown structure. In
Autor:
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila‐Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee‐Ping Wang, Todd J. Martínez
Publikováno v:
WIREs Computational Molecular Science. 11
Autor:
Chenchen Song, Stefan Seritan, Todd J. Martínez, Xin Li, Ivan S. Ufimtsev, Christoph Bannwarth, Christine M. Isborn, Sara I. L. Kokkila-Schumacher, Fang Liu, Nathan Luehr, Bryan S. Fales, Edward G. Hohenstein, Lee-Ping Wang, James W. Snyder, Alexey V. Titov
Publikováno v:
WIREs Computational Molecular Science. 11
Autor:
Todd J. Martínez, Stefan Seritan, B. Scott Fales, Chenchen Song, James W. Snyder, Ivan S. Ufimtsev, Christoph Bannwarth, Sara I. L. Kokkila-Schumacher, Alexey V. Titov, Nathan Luehr, Edward G. Hohenstein
Publikováno v:
J Chem Phys
Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum che
Metazoan cell polarity is controlled by a set of highly conserved proteins. Lethal giant larvae (Lgl) functions in apical-basal polarity through phosphorylation-dependent interactions with several other proteins as well as the plasma membrane. Phosph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de5b3cbe884c2906cfb6fd56c9dddc5b
https://europepmc.org/articles/PMC6561149/
https://europepmc.org/articles/PMC6561149/
Publikováno v:
Journal of Chemical Theory and Computation. 9:213-221
We describe an extension of our graphics processing unit (GPU) electronic structure program TeraChem to include atom-centered Gaussian basis sets with d angular momentum functions. This was made possible by a "meta-programming" strategy that leverage
Publikováno v:
The Journal of Physical Chemistry B. 116:12501-12509
Structural properties of over 55 small proteins have been determined using both density-based and wave-function-based electronic structure methods in order to assess the ability of ab initio "force fields" to retain the properties described by experi
Autor:
Todd J. Martínez, Ivan S. Ufimtsev
Publikováno v:
Journal of chemical theory and computation. 5(4)
We demonstrate the use of graphical processing units (GPUs) to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions). Speedups ranging from 28× to 650× are achieved as compared to a mat
Publikováno v:
The Journal of Physical Chemistry Letters. 2:1789-1793
Charge transfer at the Bovine pancreatic trypsin inhibitor (BPTI) protein–water interface was analyzed by means of ab initio Born–Oppenheimer molecular dynamics simulation of the entire protein running on graphical processing units (GPUs). The ef
Publikováno v:
Journal of Chemical Theory and Computation
Excited-state calculations are implemented in a development version of the GPU-based TeraChem software package using the configuration interaction singles (CIS) and adiabatic linear response Tamm-Dancoff time-dependent density functional theory (TDA-