Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics

One of the main goals of chemistry is to understand the underlying principles of chemical reactions, in terms of both its reaction mechanism and the thermodynamics that govern it. Using hybrid quantum mechanics/molecular mechanics (QM/MM)-based methods in combination with a biased sampling scheme, i...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Ramírez, C.L., Martí, M.A., Roitberg, A.E.
Formato: SER
Materias:
Free energy
Jarzynski relationship
Multiple time step
Nonequilibrium dynamics
chorismic acid
prephenate dehydratase
amidase
bacterial protein
chorismate mutase
cyclohexanecarboxylic acid derivative
cyclohexene derivative
N-acetyl-1-D-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase
prephenic acid
algorithm
analytic method
chemical reaction
computer simulation
energy transfer
enzyme mechanism
molecular dynamics
molecular mechanics
quantum mechanics
thermodynamics
Bacillus subtilis
chemistry
enzyme specificity
enzymology
kinetics
metabolism
Mycobacterium tuberculosis
quantum theory
static electricity
Algorithms
Amidohydrolases
Bacterial Proteins
Chorismate Mutase
Chorismic Acid
Cyclohexanecarboxylic Acids
Cyclohexenes
Kinetics
Molecular Dynamics Simulation
Quantum Theory
Static Electricity
Substrate Specificity
Thermodynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00766879_v578_n_p123_Ramirez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

Ejemplares similares