Use of locally enhanced sampling in free energy calculations: Testing and application to the α → β anomerization of glucose

Journal of the American Chemical Society

Volumn 120, Issue 23, 1998, Pages 5771-5782

  Simmerling, Carlos ^a   Fox, Thomas ^b   Kollman, Peter A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b BOEHRINGER INGELHEIM PHARMA GMBH AND CO KG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

GLUCOSE; HYDROGEN; METHANE;

ARTICLE; CALCULATION; CONFORMATION; ENERGY; FORCE; HYDROGEN BOND; MODEL; SOLVATION;

EID: 0032540692     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja972457n     Document Type: Article

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