Conformational analysis of methylphenidate: Comparison of molecular orbital and molecular mechanics methods

Journal of Computer-Aided Molecular Design

Volumn 18, Issue 11, 2004, Pages 719-738

  Gilbert, Kathleen M ^a   Skawinski, William J ^a   Misra, Milind ^a   Paris, Kristina A ^a   Naik, Neelam H ^a   Buono, Ronald A ^a   Deutsch, Howard M ^b   Venanzi, Carol A ^a  

^a NEW JERSEY INSTITUTE OF TECHNOLOGY   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Ab initio; AM1 SM5.4; Cocaine; Conformation alanalysis; Dopamine; Grid search; Hartree Fock,Methylphenidate; Molecular mechanics; Molecular orbital; Random search; Solvation; Tripos force field

Indexed keywords

AMINES; BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; MOLECULAR MECHANICS; MOLECULAR ORBITALS; NEUROPHYSIOLOGY; PROTONATION; SOLVATION;

AB INITIO; AM1/SM5.4; COCAINE; CONFORMATION ALANALYSE; DOPAMINE; FORCEFIELDS; GRID SEARCH; HARTREE-FOCK; HARTREE-FOCK,METHYLPHENIDATE; METHYLPHENIDATE; RANDOM SEARCHES; TRIPOS FORCE FIELD;

CONFORMATIONS;

COCAINE; DOPAMINE TRANSPORTER; METHYLPHENIDATE; METHYLPHENIDATE DERIVATIVE; PHENYL GROUP; PSYCHOSTIMULANT AGENT; SOLVENT; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CALCULATION; COCAINE DEPENDENCE; COMPUTER PROGRAM; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DRUG CONFORMATION; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENERGY; IC 50; INTERMETHOD COMPARISON; MOLECULAR MECHANICS; PRIORITY JOURNAL; PROTON TRANSPORT; RANDOMIZATION; SOLVATION; STATISTICAL SIGNIFICANCE; SURFACE PROPERTY; VACUUM;

EID: 15844407452     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10822-004-7610-1     Document Type: Article

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