Practical considerations for building GROMOS-compatible small-molecule topologies

Journal of Chemical Information and Modeling

Volumn 50, Issue 12, 2010, Pages 2221-2235

  Lemkul, Justin A ^a   Allen, William J ^a   Bevan, David R ^a  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; MOLECULES;

COFACTOR COMPLEXES; ENDOGENOUS COMPOUND; GROMOS FORCE FIELDS; HYDROPHOBIC-HYDROPHILIC; MOLECULAR DYNAMICS SIMULATIONS; PARAMETRIZATIONS; SMALL MOLECULES; TOPOLOGY GENERATION;

TOPOLOGY;

AMINO ACID; FLAVINE ADENINE NUCLEOTIDE; MUTASE; UDP GALACTOPYRANOSE MUTASE; UDP-GALACTOPYRANOSE MUTASE;

ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; COMPUTER; CONFORMATION; ENZYMOLOGY; GAS; HYDROGEN BOND; KLEBSIELLA PNEUMONIAE; METABOLISM; MOLECULAR DYNAMICS;

AMINO ACIDS; COMPUTERS; FLAVIN-ADENINE DINUCLEOTIDE; GASES; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; INTRAMOLECULAR TRANSFERASES; KLEBSIELLA PNEUMONIAE; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION;

EID: 78650680564     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100335w     Document Type: Article

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