Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulations

Journal of Computer-Aided Molecular Design

Volumn 29, Issue 1, 2015, Pages 13-21

  Koppisetty, Chaitanya A K ^a,b   Frank, Martin ^a   Lyubartsev, Alexander P ^c   Nyholm, Per Georg ^a,d  

^a BIOGNOS AB   (Sweden)

^b CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^c STOCKHOLM UNIVERSITY   (Sweden)

^d UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

Binding energies; Carbohydrates; Docking; Expanded ensemble molecular dynamics

Indexed keywords

CARBOHYDRATES; COMPUTATIONAL CHEMISTRY; MOLECULAR DYNAMICS; PROTEINS;

ACCURATE ESTIMATION; BINDING DATA; CARBOHYDRATE BINDING; DECOUPLINGS; DOCKING; DYNAMICS SIMULATION; ENERGY CALCULATION; EXPANDED ENSEMBLE MOLECULAR DYNAMIC; PLANT LECTINS; THERMODYNAMIC INTEGRATION;

BINDING ENERGY;

CARBOHYDRATE; HEVEIN; N ACETYLGLUCOSAMINE; ANTIMICROBIAL CATIONIC PEPTIDE; DISACCHARIDE; N,N-DIACETYLCHITOBIOSE; PLANT LECTIN; PROTEIN BINDING;

ARTICLE; BINDING SITE; ENERGY; ENTHALPY; ENTROPY; GENETIC ALGORITHM; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PARTITION COEFFICIENT; POPULATION SIZE; PRIORITY JOURNAL; PROBABILITY; PROTEIN BINDING; PROTEIN CARBOHYDRATE INTERACTION; REACTION TIME; STATIC ELECTRICITY; CHEMISTRY; METABOLISM; PROTEIN CONFORMATION; THERMODYNAMICS;

ACETYLGLUCOSAMINE; ANTIMICROBIAL CATIONIC PEPTIDES; BINDING SITES; DISACCHARIDES; MOLECULAR DYNAMICS SIMULATION; PLANT LECTINS; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 84922104565     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9792-5     Document Type: Article

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