UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study

Journal of molecular modeling, 2018-07, Vol.24 (7), p.159-11, Article 159

2018

Volltextzugriff (PDF)

Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor

RSC advances, 2015-01, Vol.5 (42), p.33385-33391

2015

Volltextzugriff (PDF)

Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions

International journal of quantum chemistry, 2016-05, Vol.116 (9), p.710-717

2016

Volltextzugriff (PDF)

Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

Journal of computational chemistry, 2015-09, Vol.36 (24), p.1858-1858

2015

Volltextzugriff (PDF)

Spin crossover dynamics studies on the thermally activated molecular oxygen binding mechanism on a model copper complexElectronic supplementary information (ESI) available: The electronic structure results at different theoretical methods, the optimized geometry of monocopper model complexes, and further details of the dynamic trajectories. See DOI: 10.1039/c8cp02482k

2018-06

Volltextzugriff (PDF)

Spin crossover dynamics studies on the thermally activated molecular oxygen binding mechanism on a model copper complex

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (23), p.15852-15862

2018

Volltextzugriff (PDF)

Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

Journal of computational chemistry, 2015-11, Vol.36 (29), p.2208-2208

2015

Volltextzugriff (PDF)

Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics study

RSC advances, 2015, Vol.5 (18), p.13871-13877

2015

Volltextzugriff (PDF)

Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreensElectronic supplementary information (ESI) available: Technical details of theoretical methods; geometries, absorption spectra and statistical analysis of trajectories; movies with trajectory examples. See DOI: 10.1039/c6pp00367b

2017-02

Volltextzugriff (PDF)

Application of polarizable ellipsoidal force field model to pnicogen bonds

Journal of computational chemistry, 2015-03, Vol.36 (7), p.441-448

2015

Volltextzugriff (PDF)

Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study

RSC advances, 2015-01, Vol.5 (82), p.66591-66597

2015

Volltextzugriff (PDF)

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study

Organic & biomolecular chemistry, 2012-02, Vol.10 (5), p.1014-1024

2012

Volltextzugriff (PDF)

Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenaseElectronic supplementary information (ESI) available: Hydrogen bond distances between FAcD and the substrates (Table S1), NPA charge variations (Table S2), gas phase calculations (Scheme S1); binding of FAc with FAcD (Fig. S1), root-mean-square deviation (Fig. S2), structures involved in dechlorination process of system FAcDHse155-ClAc (Fig. S3), correlation between potential energy barriers and d

2015-12

Volltextzugriff (PDF)

QM/MM Study on the Reaction Mechanism of O6-Alkylguanine−DNA Alkyltransferase

The journal of physical chemistry. B, 2010-11, Vol.114 (46), p.15296-15300

2010

Volltextzugriff (PDF)

QM/MM study on the spontaneous reactivation mechanism of (±)methamidophos-inhibited-acetylcholinesterase

Computational and theoretical chemistry, 2012-01, Vol.980, p.108-114

2012

Volltextzugriff (PDF)

Polarization-enhanced bonding process of halogen bond, a theoretical study on F–H/F–X (X=F,Cl,Br,I) and ammonia

Chemical physics, 2013-11, Vol.426, p.16-22

2013

Volltextzugriff (PDF)

Computational Evidence for the Enzymatic Transformation of 2‑Hydroxypropylphosphonate to Methylphosphonate

ACS earth and space chemistry, 2018-09, Vol.2 (9), p.888-894

2018

Volltextzugriff (PDF)

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c1ob06221b

2012-01

Volltextzugriff (PDF)

QM/MM Study on the Reaction Mechanism of O 6 -Alkylguanine−DNA Alkyltransferase

The journal of physical chemistry. B, 2010-11, Vol.114 (46), p.15296-15300

2010

Volltextzugriff (PDF)

Theoretical study on the aging and reactivation mechanism of tabun-inhibited acetylcholinesterase by using the quantum mechanical / molecular mechanical method

Canadian journal of chemistry, 2012-04, Vol.90 (4), p.376-383

2012

Volltextzugriff (PDF)

Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics studyElectronic supplementary information (ESI) available: Key distances of the reactants during the substrate-assisted acylation (R-1) and deacylation pathway (R-5) at 6, 9, 12 ns (Table S1); relative energies of substrate-assisted acylation and deacylation pathway (Tables S2 and S3); key distances and charges along the substrate-assisted acylation and deacylation pathway (Table

2015-08

Volltextzugriff (PDF)

Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c4ra16165c

2015-01

Volltextzugriff (PDF)

A thermosensitive supramolecular aggregation from linear telechelic polydimethylsiloxane with self-assembly units

Journal of polymer research, 2011-11, Vol.18 (6), p.1635-1643

2011

Volltextzugriff (PDF)

化学动力学中的非绝热过程及其理论研究

SCIENTIA SINICA Chimica, 2015-08, Vol.45 (8), p.777-799

2015

Volltextzugriff (PDF)

THEORETICAL INVESTIGATION OF THE HIGH-SPIN " Fe -PROXIMAL OXYGEN" CATALYTIC MECHANISM OF RAT CYSTEINE DIOXYGENASE

Journal of theoretical & computational chemistry, 2013-05, Vol.12 (3), p.1350001

2013

Volltextzugriff (PDF)

26 – 50 von 87

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(79)
Mit Volltextzugriff
(82)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(56)
Physical Sciences
(43)
Chemistry
(42)
Chemistry, Physical
(21)
Chemistry, Multidisciplinary
(17)
Technology
(14)
Life Sciences & Biomedicine
(11)
Catalysts
(9)
Engineering
(8)
Physics
(8)
Physics, Atomic, Molecular & Chemical
(8)
Quantum Theory
(8)
Science & Technology - Other Topics
(8)
Catalysis
(7)
Models, Molecular
(6)
Bonding
(5)
Engineering, Chemical
(5)
Biochemistry & Molecular Biology
(4)
Energy & Fuels
(4)
Humans
(4)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)
... seit 90 Tagen
(7)

Menü

Weitere Dienste

Einstellungen

How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study

Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor

Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions

Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

Spin crossover dynamics studies on the thermally activated molecular oxygen binding mechanism on a model copper complex

Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics study

Application of polarizable ellipsoidal force field model to pnicogen bonds

Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study

QM/MM Study on the Reaction Mechanism of O6-Alkylguanine−DNA Alkyltransferase

QM/MM study on the spontaneous reactivation mechanism of (±)methamidophos-inhibited-acetylcholinesterase

Polarization-enhanced bonding process of halogen bond, a theoretical study on F–H/F–X (X=F,Cl,Br,I) and ammonia

Computational Evidence for the Enzymatic Transformation of 2‑Hydroxypropylphosphonate to Methylphosphonate

The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c1ob06221b

QM/MM Study on the Reaction Mechanism of O 6 -Alkylguanine−DNA Alkyltransferase

Theoretical study on the aging and reactivation mechanism of tabun-inhibited acetylcholinesterase by using the quantum mechanical / molecular mechanical method

Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics studyElectronic supplementary information (ESI) available. See DOI: 10.1039/c4ra16165c

A thermosensitive supramolecular aggregation from linear telechelic polydimethylsiloxane with self-assembly units

化学动力学中的非绝热过程及其理论研究

THEORETICAL INVESTIGATION OF THE HIGH-SPIN " Fe -PROXIMAL OXYGEN" CATALYTIC MECHANISM OF RAT CYSTEINE DIOXYGENASE

Suchergebnisse filtern