Replica exchange molecular dynamics simulation of chitosan for drug delivery system based on carbon nanotube

Journal of Molecular Graphics and Modelling

Volumn 39, Issue , 2013, Pages 183-192

  Rungnim, Chompoonut ^a   Rungrotmongkol, Thanyada ^a   Hannongbua, Supot ^a   Okumura, Hisashi ^b,c  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b National Institutes of Natural Sciences   (Japan)

^c GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

Author keywords

Carbon nanotube; Chitosan; Gemcitabine; Implicit solvation model; Replica exchange molecular dynamics simulation; Targeted drug delivery system

Indexed keywords

ANTICANCER DRUG; CANCER CELLS; DRUG DELIVERY SYSTEM; EPIDERMAL GROWTH FACTORS; FORCE FIELDS; GEMCITABINE; OUTER SURFACE; REPLICA-EXCHANGE MOLECULAR DYNAMICS SIMULATIONS; SINGLE-WALL; SOLVATION MODELS; SURFACE AREA; TARGETED DRUG DELIVERY;

BIOCOMPATIBILITY; CARBON NANOTUBES; DRUG DELIVERY; MEDICAL APPLICATIONS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MONOMERS; SOLVATION; TUBES (COMPONENTS);

CHITOSAN;

CARBON NANOTUBE; CHITOSAN; EPIDERMAL GROWTH FACTOR; EPIDERMAL GROWTH FACTOR RECEPTOR; GEMCITABINE; MONOMER; SINGLE WALLED NANOTUBE;

ARTICLE; CANCER CELL; CELL SURFACE; DRUG DELIVERY SYSTEM; ENCAPSULATION; ENERGY; FORCE; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN EXPRESSION; REPLICA EXCHANGE MOLECULAR DYNAMICS; SOLVATION; TEMPERATURE;

BIOPOLYMERS; CHITOSAN; DEOXYCYTIDINE; DRUG DELIVERY SYSTEMS; EPIDERMAL GROWTH FACTOR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; NANOTUBES, CARBON;

EID: 84871811479     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.11.004     Document Type: Article

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