(Q83509020)

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24 January 2020

title

Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase (English)

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24 January 2020

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2

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24 January 2020

Adrian J Mulholland

5

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24 January 2020

Alessio Lodola

6

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24 January 2020

author name string

Luigi Capoferri

1

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24 January 2020

Jitnapa Sirirak

3

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24 January 2020

Ewa Chudyk

4

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24 January 2020

publication date

2 March 2011

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Journal of Molecular Modeling

24 January 2020

published in

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24 January 2020

volume

17

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24 January 2020

issue

9

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24 January 2020

page(s)

2375-2383

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https://scigraph.springernature.com/pub.10.1007/s00894-011-0981-z

24 January 2020

exact match

0 references

cites work

Fatty acid amide hydrolase: from characterization to therapeutics

1 reference

12 December 2020

Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations.

1 reference

12 December 2020

Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase

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12 December 2020

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.

1 reference

12 December 2020

X-ray Crystallographic Analysis of α-Ketoheterocycle Inhibitors Bound to a Humanized Variant of Fatty Acid Amide Hydrolase

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12 December 2020

Computational enzymology: insight into biological catalysts from modelling

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12 December 2020

Solvent effects on protein motion and protein effects on solvent motion. Dynamics of the active site region of lysozyme

1 reference

12 December 2020

Identification of productive inhibitor binding orientation in fatty acid amide hydrolase (FAAH) by QM/MM mechanistic modelling

1 reference

12 December 2020

Acetyl-CoA enolization in citrate synthase: a quantum mechanical/molecular mechanical (QM/MM) study

1 reference

12 December 2020

Antibiotic binding to dizinc beta-lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies

1 reference

12 December 2020

Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions.

1 reference

12 December 2020

Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.

1 reference

12 December 2020

Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths

1 reference

12 December 2020

Modeling biotransformation reactions by combined quantum mechanical/molecular mechanical approaches: from structure to activity

1 reference

12 December 2020

Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin

1 reference

12 December 2020

Molecular determinants of xenobiotic metabolism: QM/MM simulation of the conversion of 1-chloro-2,4-dinitrobenzene catalyzed by M1-1 glutathione S-transferase

1 reference

12 December 2020

Structural adaptations in a membrane enzyme that terminates endocannabinoid signaling

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12 December 2020

The molecular logic of endocannabinoid signalling

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12 December 2020

Computer simulations of enzyme catalysis: methods, progress, and insights

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12 December 2020

Computational enzymology

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12 December 2020

Evidence for distinct roles in catalysis for residues of the serine-serine-lysine catalytic triad of fatty acid amide hydrolase

1 reference

12 December 2020

Insights into the mechanism and inhibition of fatty acid amide hydrolase from quantum mechanics/molecular mechanics (QM/MM) modelling.

1 reference

12 December 2020

All-atom empirical potential for molecular modeling and dynamics studies of proteins

1 reference

12 December 2020

Enzymatic pathways that regulate endocannabinoid signaling in the nervous system

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12 December 2020

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12 December 2020

Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

1 reference

12 December 2020

Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package

1 reference

12 December 2020

Structure and function of fatty acid amide hydrolase

1 reference

12 December 2020

On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions

1 reference

12 December 2020

Pharmacological profile of the selective FAAH inhibitor KDS-4103 (URB597).

1 reference

12 December 2020

QM/MM methods for biomolecular systems

1 reference

12 December 2020

Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase

1 reference

12 December 2020

How enzymes work: analysis by modern rate theory and computer simulations

1 reference

12 December 2020

QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.

1 reference

12 December 2020

High-accuracy computation of reaction barriers in enzymes.

1 reference

12 December 2020

10.1007/S00894-011-0981-Z

Identifiers

DOI

1 reference

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24 January 2020

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