Controlling the shape and flexibility of arylamides: A combined ab initio, ab initio molecular dynamics, and classical molecular dynamics study

Journal of Physical Chemistry B

Volumn 110, Issue 8, 2006, Pages 3517-3526

  Pophristic, Vojislava ^a   Vemparala, Satyavani ^b   Ivanov, Ivaylo ^c   Liu, Zhiwei ^a   Klein, Michael L ^b   Degrado, William F ^b  

^a UNIVERSITY OF THE SCIENCES   (United States)

^b UNIVERSITY OF PENNSYLVANIA   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMEDICAL ENGINEERING; DRUG PRODUCTS; POLYMERS; QUANTUM THEORY; TORSIONAL STRESS;

ANTICOAGULANT DRUG; ARYLAMIDE; MOLECULAR CONFORMATION;

MOLECULAR DYNAMICS;

EID: 33644897859     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054306+     Document Type: Article

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48. Only the terminal, primary N atoms of the guanidine group were used. The secondary N atom (connecting the guanidine group to the rest of arginine and arylamide) was not used.