Yuri Alexeev
Yuri Alexeev
Computational Scientist
Zweryfikowany adres z alcf.anl.gov - Strona główna
Cytowane przez
Cytowane przez
GAMESS as a free quantum-mechanical platform for drug research
Y Alexeev, M P Mazanetz, O Ichihara, D G Fedorov
Current topics in medicinal chemistry 12 (18), 2013-2033, 2012
Geometry optimization of the active site of a large system with the fragment molecular orbital method
DG Fedorov, Y Alexeev, K Kitaura
The Journal of Physical Chemistry Letters 2 (4), 282-288, 2011
Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations
Y Alexeev, TL Windus, CG Zhan, DA Dixon
International journal of quantum chemistry 102 (5), 775-784, 2005
Pi release from myosin: a simulation analysis of possible pathways
M Cecchini, Y Alexeev, M Karplus
Structure 18 (4), 458-470, 2010
Component‐based integration of chemistry and optimization software
JP Kenny, SJ Benson, Y Alexeev, J Sarich, CL Janssen, LC McInnes, ...
Journal of Computational Chemistry 25 (14), 1717-1725, 2004
The structural characteristics of nonspecific lipid transfer proteins explain their resistance to gastroduodenal proteolysis
R Wijesinha-Bettoni, Y Alexeev, P Johnson, J Marsh, AI Sancho, ...
Biochemistry 49 (10), 2130-2139, 2010
Potent inhibition of VEGFR‐2 activation by tight binding of green tea epigallocatechin gallate and apple procyanidins to VEGF: Relevance to angiogenesis
CWA Moyle, AB Cerezo, MS Winterbone, WJ Hollands, Y Alexeev, ...
Molecular nutrition & food research 59 (3), 401-412, 2015
The parallel implementation of a full configuration interaction program
Z Gan, Y Alexeev, MS Gordon, RA Kendall
The Journal of chemical physics 119 (1), 47-59, 2003
GAMESS (General atomic and molecular electronic structure system)
MW Schmids
QCPE Bull. 10, 52, 1990
Effective ion mobility calculations for macromolecules by scattering on electron clouds
Y Alexeev, DG Fedorov, AA Shvartsburg
The Journal of Physical Chemistry A 118 (34), 6763-6772, 2014
The distributed data SCF
Y Alexeev, RA Kendall, MS Gordon
Computer Physics Communications 143 (1), 69-82, 2002
Responsiveness of the major birch allergen Bet v 1 scaffold to the gastric environment: Impact on structure and allergenic activity
AI Sancho, A Wangorsch, BM Jensen, A Watson, Y Alexeev, PE Johnson, ...
Molecular nutrition & food research, 2011
Heuristic Static Load-Balancing Algorithm Applied to the Fragment Molecular Orbital Method
Y Alexeev, A Mahajan, S Leyffer, G Fletcher, DG Fedorov
Multilevel parallelism in computational chemistry using common component architecture and global arrays
M Krishnan, Y Alexeev, TL Windus, J Nieplocha
SC'05: Proceedings of the 2005 ACM/IEEE Conference on Supercomputing, 23-23, 2005
Importance of Three-Body interactions in molecular dynamics simulations of water demonstrated with the fragment molecular orbital method
SR Pruitt, H Nakata, T Nagata, M Mayes, Y Alexeev, G Fletcher, ...
Journal of chemical theory and computation 12 (4), 1423-1435, 2016
Quantum computer systems for scientific discovery
Y Alexeev, D Bacon, KR Brown, R Calderbank, LD Carr, FT Chong, ...
arXiv preprint arXiv:1912.07577, 2019
Thermochemical Properties of HxNO Molecules and Ions from ab Initio Electronic Structure Theory
DA Dixon, JS Francisco, Y Alexeev
The Journal of Physical Chemistry A 110 (1), 185-191, 2006
A parallel distributed data CPHF algorithm for analytic Hessians
Y Alexeev, MW Schmidt, TL Windus, MS Gordon
Journal of Computational Chemistry 28 (10), 1685-1694, 2007
Ligand binding to an allergenic lipid transfer protein enhances conformational flexibility resulting in an increase in susceptibility to gastroduodenal proteolysis
SU Abdullah, Y Alexeev, PE Johnson, NM Rigby, AR Mackie, B Dhaliwal, ...
Scientific reports 6 (1), 1-12, 2016
Ab Initio and Analytic Intermolecular Potentials for Ar−CF4
G Vayner, Y Alexeev, J Wang, TL Windus, WL Hase
The Journal of Physical Chemistry A 110 (9), 3174-3178, 2006
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