Enhanced conformational sampling of carbohydrates by Hamiltonian replica-exchange simulation

Glycobiology

Volumn 24, Issue 1, 2014, Pages 70-84

  Mishra, Sushil Kumar ^a   Kara, Mahmut ^b   Zacharias, Martin ^b   Koča, Jaroslav ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

adaptive biasing force simulations; biasing potential replica exchange simulation; conformational sampling; molecular dynamics simulation; saccharides

Indexed keywords

BLOOD GROUP B ANTIGEN; CARBOHYDRATE; DISACCHARIDE; GLYCOSIDE; MONOMER; OLIGOMER; SIALYL LEWIS X ANTIGEN; SOLVENT; TRISACCHARIDE;

AQUEOUS SOLUTION; ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; HAMILTONIAN REPLICA EXCHANGE SIMULATION; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SAMPLING; SIMULATION;

ADAPTIVE BIASING FORCE SIMULATIONS; BIASING POTENTIAL REPLICA-EXCHANGE SIMULATION; CONFORMATIONAL SAMPLING; MOLECULAR DYNAMICS SIMULATION; SACCHARIDES;

BLOOD GROUP ANTIGENS; CARBOHYDRATE CONFORMATION; DISACCHARIDES; HUMANS; MOLECULAR DYNAMICS SIMULATION; SEQUENCE ANALYSIS;

EID: 84890373247     PISSN: 09596658     EISSN: 14602423     Source Type: Journal    
DOI: 10.1093/glycob/cwt093     Document Type: Article

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