Molecular dynamics simulations in drug design

Methods in Molecular Biology

Volumn 993, Issue , 2013, Pages 95-113

  Kerrigan, John E ^a  

^a RUTGERS CANCER INSTITUTE OF NEW JERSEY   (United States)

Author keywords

Binding free energy; Generalized Born; Linear interaction energy; Molecular dynamics; Periodic boundary conditions; Poisson Boltzmann; Steered molecular dynamics

Indexed keywords

ABELSON KINASE; ANTIINFECTIVE AGENT; ANTIMALARIAL AGENT; AURORA KINASE INHIBITOR; BENZAMIDINE DERIVATIVE; CYTIDINE DEAMINASE; DIHYDROFOLATE REDUCTASE INHIBITOR; DIPEPTIDYL PEPTIDASE IV INHIBITOR; ENZYME INHIBITOR; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; IMATINIB; MONOAMINE OXIDASE B INHIBITOR; POTASSIUM CHANNEL BLOCKING AGENT; POTASSIUM CHANNEL HERG; PROTEIN MDM2; PROTEIN MDMX; PROTEIN TYROSINE KINASE INHIBITOR; SAXAGLIPTIN; SERTINDOLE; BENZAMIDE DERIVATIVE; PIPERAZINE DERIVATIVE; PYRIMIDINE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; BINDING AFFINITY; COMPLEX FORMATION; COVALENT BOND; CRYSTAL STRUCTURE; DRUG BINDING SITE; DRUG DESIGN; DRUG PROTEIN BINDING; DRUG SCREENING; DRUG STRUCTURE; ENERGY; IC 50; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; MYCOBACTERIUM TUBERCULOSIS; PRIORITY JOURNAL; PROTEIN FOLDING; QUANTUM MECHANICS; SOLVATION; SOLVENT EFFECT; STATIC ELECTRICITY; STEERED MOLECULAR DYNAMICS; SURFACE PROPERTY; ANIMAL; BIOASSAY; CHEMISTRY; HUMAN; METABOLISM; REVIEW;

ANIMALS; BENZAMIDES; DRUG DESIGN; ENDPOINT DETERMINATION; HUMANS; MOLECULAR DYNAMICS SIMULATION; PIPERAZINES; PROTO-ONCOGENE PROTEINS C-ABL; PYRIMIDINES;

EID: 84884233281     PISSN: 10643745     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-1-62703-342-8_7     Document Type: Article

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