Molecular dynamics simulations of a branched tetradecasaccharide substrate in the active site of a xyloglucan endo-transglycosylase

Molecular Simulation

Volumn 37, Issue 12, 2011, Pages 1001-1013

  Mark, Pekka ^a   Zhang, Qiong ^b   Czjzek, Mirjam ^b   Brumer, Harry ^a   Ågren, Hans ^a  

^a ALBANOVA UNIVERSITY CENTER   (Sweden)

^b STATION BIOLOGIQUE DE ROSCOFF   (France)

Author keywords

Glycam force field; Molecular dynamics simulation; Xyloglucan; Xyloglucan endo transglycosylase (XET); Xyloglucan endo transglycosylase hydrolase (XTH)

Indexed keywords

ACTIVE SITE; ACTIVE SITE STRUCTURE; ASPARTATES; BETA-STRAND; CATALYTIC NUCLEOPHILES; CHARGE STATE; CONJUGATE ACID; ELECTROSTATIC REPULSION; FORCE FIELDS; GLYCOSIDE HYDROLASE FAMILY 16; HYBRID ASPEN; LIGAND INTERACTIONS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NUCLEOPHILIC ATTACK; SUGAR RINGS; XYLOGLUCANS;

DYNAMICS; HYDROGEN BONDS; MACHINERY; NUCLEOPHILES; PLANTS (BOTANY); POLYMERS; PROTONS; SUGARS;

MOLECULAR DYNAMICS;

EID: 81255168710     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.566605     Document Type: Article

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