Charge transfer and polarization in solvated proteins from Ab initio molecular dynamics

Journal of Physical Chemistry Letters

Volumn 2, Issue 14, 2011, Pages 1789-1793

  Ufimtsev, Ivan S ^a   Luehr, Nathan ^a   Martinez, Todd J ^a,b  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; BORN-OPPENHEIMER MOLECULAR DYNAMICS; BOVINE PANCREATIC TRYPSIN INHIBITORS; DESKTOP COMPUTER; GASPHASE; GRAPHICAL PROCESSING UNITS; POLAR RESIDUES; POPULATION ANALYSIS; POSITIVE CHARGES; VORONOI; WATER MOLECULE;

CALCULATIONS; CHARGE TRANSFER; ELECTRONIC STRUCTURE; ION EXCHANGE; MOLECULES; PHASE INTERFACES; POLARIZATION; POPULATION STATISTICS; PROGRAM PROCESSORS; PROTEINS; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 79960742235     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz200697c     Document Type: Article

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