Is MD geometry sampling sufficient for nucleobase electronic structure analysis of et reactions? Comparing classical MD and QM/MM methods

Journal of Physical Chemistry C

Volumn 114, Issue 48, 2010, Pages 20496-20502

  Keinan, Shahar ^a   Venkatramani, Ravindra ^a   Balaeff, Alexander ^a   Beratan, David N ^a  

^a DUKE UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AVERAGE ENERGY; CHARGE TRANSPORT; CHARGE-TRANSFER MECHANISM; ENERGY DISTRIBUTIONS; ENERGY LEVEL; EXPERIMENTAL STUDIES; EXPLICIT WATER; HOLE ENERGY; HOLE ENERGY LEVEL; LARGEST DEVIATION; NEUTRAL BASIS; NEUTRAL GROUND STATE; NUCLEOBASES; POSITIVE CHARGES; QM/MM METHOD; SHORT DISTANCES; SOLVENT ENVIRONMENTS; THEORETICAL STUDY; THERMAL FLUCTUATIONS;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GEOMETRY; NUCLEIC ACIDS; POLYPEPTIDES; POSITIVE IONS;

SOLVENTS;

EID: 78650153277     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp104919g     Document Type: Article

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