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Items: 16

1.

Solving the structure of Lgl2, a difficult blind test of unsupervised structure determination.

Ufimtsev IS, Almagor L, Weis WI, Levitt M.

Proc Natl Acad Sci U S A. 2019 May 28;116(22):10819-10823. doi: 10.1073/pnas.1821513116. Epub 2019 May 14.

2.

Unsupervised determination of protein crystal structures.

Ufimtsev IS, Levitt M.

Proc Natl Acad Sci U S A. 2019 May 28;116(22):10813-10818. doi: 10.1073/pnas.1821512116. Epub 2019 May 14.

3.

Structural insights into the aPKC regulatory switch mechanism of the human cell polarity protein lethal giant larvae 2.

Almagor L, Ufimtsev IS, Ayer A, Li J, Weis WI.

Proc Natl Acad Sci U S A. 2019 May 28;116(22):10804-10812. doi: 10.1073/pnas.1821514116. Epub 2019 May 14.

PMID:
31088962
4.

Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units.

Hohenstein EG, Bouduban ME, Song C, Luehr N, Ufimtsev IS, Martínez TJ.

J Chem Phys. 2015 Jul 7;143(1):014111. doi: 10.1063/1.4923259.

PMID:
26156469
5.

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units.

Hohenstein EG, Luehr N, Ufimtsev IS, Martínez TJ.

J Chem Phys. 2015 Jun 14;142(22):224103. doi: 10.1063/1.4921956.

PMID:
26071697
6.

Generating Efficient Quantum Chemistry Codes for Novel Architectures.

Titov AV, Ufimtsev IS, Luehr N, Martinez TJ.

J Chem Theory Comput. 2013 Jan 8;9(1):213-21. doi: 10.1021/ct300321a. Epub 2012 Nov 12.

PMID:
26589024
7.

Ab initio quantum chemistry for protein structures.

Kulik HJ, Luehr N, Ufimtsev IS, Martinez TJ.

J Phys Chem B. 2012 Oct 18;116(41):12501-9. doi: 10.1021/jp307741u. Epub 2012 Oct 4.

PMID:
22974088
8.
9.

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs).

Luehr N, Ufimtsev IS, Martínez TJ.

J Chem Theory Comput. 2011 Apr 12;7(4):949-54. doi: 10.1021/ct100701w. Epub 2011 Mar 23.

PMID:
26606344
10.

GPU-accelerated molecular modeling coming of age.

Stone JE, Hardy DJ, Ufimtsev IS, Schulten K.

J Mol Graph Model. 2010 Sep;29(2):116-25. doi: 10.1016/j.jmgm.2010.06.010. Epub 2010 Jul 8.

11.

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) Implementation.

Ufimtsev IS, Martinez TJ.

J Chem Theory Comput. 2009 Nov 10;5(11):3138. doi: 10.1021/ct900433g. No abstract available.

PMID:
26609993
12.

A multistate empirical valence bond model for solvation and transport simulations of OH- in aqueous solutions.

Ufimtsev IS, Kalinichev AG, Martinez TJ, Kirkpatrick RJ.

Phys Chem Chem Phys. 2009 Nov 7;11(41):9420-30. doi: 10.1039/b907859b. Epub 2009 Aug 27.

PMID:
19830325
13.

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics.

Ufimtsev IS, Martinez TJ.

J Chem Theory Comput. 2009 Oct 13;5(10):2619-28. doi: 10.1021/ct9003004. Epub 2009 Aug 25.

PMID:
26631777
14.

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions.

Roberts ST, Petersen PB, Ramasesha K, Tokmakoff A, Ufimtsev IS, Martinez TJ.

Proc Natl Acad Sci U S A. 2009 Sep 8;106(36):15154-9. doi: 10.1073/pnas.0901571106. Epub 2009 Jul 31.

15.

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation.

Ufimtsev IS, Martinez TJ.

J Chem Theory Comput. 2009 Apr 14;5(4):1004-15. doi: 10.1021/ct800526s. Epub 2009 Mar 6.

PMID:
26609609
16.

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation.

Ufimtsev IS, Martínez TJ.

J Chem Theory Comput. 2008 Feb;4(2):222-31. doi: 10.1021/ct700268q.

PMID:
26620654

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