Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.
about
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferasePerspective: Defining and quantifying the role of dynamics in enzyme catalysisMolecular dynamics simulations of the enzyme catechol-O-methyltransferase: methodological issues.How metal substitution affects the enzymatic activity of catechol-o-methyltransferase.Structural mechanism of S-adenosyl methionine binding to catechol O-methyltransferase.Regioselectivity of Catechol O-Methyltransferase Confers Enhancement of Catalytic ActivityTheoretical insights in enzyme catalysis.Mediation of donor-acceptor distance in an enzymatic methyl transfer reactionMultidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactionsApplication of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsComputational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase.Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9.Influence of Equatorial CH⋅⋅⋅O Interactions on Secondary Kinetic Isotope Effects for Methyl TransferExploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region.Catalysis: transition-state molecular recognition?Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization.Role of Lys-32 residues in R67 dihydrofolate reductase probed by asymmetric mutations.Simulating electrostatic energies in proteins: perspectives and some recent studies of pKas, redox, and other crucial functional properties.Computation of the binding affinities of catechol-O-methyltransferase inhibitors: multisubstate relative free energy calculations.Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase
P2860
Q28821486-4C2F4E9A-BE41-4850-BA06-61639D86264EQ28834243-8837A3A5-CAFB-48C7-A8F1-6BD922685C25Q30368011-95D80265-9142-4AFA-AE32-520BCD15CFE5Q30422208-7D03E63F-6F1C-47E0-B47F-6FFD6A9CE0B7Q34014556-E38DC4AB-5E7D-4B61-AD3A-E889A4562D83Q35073595-54BD1FA3-5409-4B73-9BF5-EF2EB9338056Q35651463-E806869C-A009-46F2-A6C5-48288AFE19C7Q35665142-1762A834-4941-4B01-98B7-60837A3C6490Q35774258-27437A5E-3947-462A-B475-A5FF215F812EQ36074450-D5FFC3C7-07B3-4532-AEC0-338EA76BE7E1Q36114226-B564D838-CBFC-4010-9310-F576DEC07952Q36857675-88C2D103-B02A-4603-8FAF-3784A82E0AEBQ38670234-486A60D4-D94E-449B-82BB-1FF4794184FDQ41179393-2742D149-5798-4DAF-8409-24F0BA6C7BB5Q41851277-F04B205D-98CD-45B3-A44C-49B0AEE717ACQ42183669-3720AAD3-8399-4721-A66B-9111A4A6B659Q45034283-69C785DF-93BB-43BF-85C7-34AF35B32F3FQ45964522-65E19B48-3269-46BF-9ABC-64CCEE62C6A1Q51604061-28E663C4-77DD-4635-AF03-5AB83829A02AQ56975744-440E17D6-F3F7-4877-B1AB-A04FF2C221D0
P2860
Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年学术文章
@wuu
2003年学术文章
@zh-cn
2003年学术文章
@zh-hans
2003年学术文章
@zh-my
2003年学术文章
@zh-sg
2003年學術文章
@yue
2003年學術文章
@zh
2003年學術文章
@zh-hant
name
Theoretical modeling of enzyme ...... catechol O-methyltransferase.
@en
Theoretical modeling of enzyme ...... catechol O-methyltransferase.
@nl
type
label
Theoretical modeling of enzyme ...... catechol O-methyltransferase.
@en
Theoretical modeling of enzyme ...... catechol O-methyltransferase.
@nl
prefLabel
Theoretical modeling of enzyme ...... catechol O-methyltransferase.
@en
Theoretical modeling of enzyme ...... catechol O-methyltransferase.
@nl
P50
P356
P1476
Theoretical modeling of enzyme ...... catechol O-methyltransferase.
@en
P2093
Ian H Williams
Juan Bertrán
P304
P356
10.1021/JA0299497
P407
P577
2003-06-01T00:00:00Z