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...

Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

The journal of physical chemistry. B, 2012-02, Vol.116 (4), p.1401-1413

2012

Volltextzugriff (PDF)

Conformational States of 2′‑C‑Methylpyrimidine Nucleosides in Single and Double Nucleic Acid Stranded Structures

The journal of physical chemistry. B, 2013-01, Vol.117 (1), p.57-69

2013

Volltextzugriff (PDF)

Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands

Journal of chemical theory and computation, 2023-09, Vol.19 (18), p.6273-6293

2023

Volltextzugriff (PDF)

Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina pectinata

The journal of physical chemistry. B, 2016-09, Vol.120 (36), p.9642-9653

2016

Volltextzugriff (PDF)

Modeling heme proteins using atomistic simulations

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (48), p.5611-5628

2006

Volltextzugriff (PDF)

Molecular Basis for the pH Dependent Structural Transition of Nitrophorin 4

The journal of physical chemistry. B, 2009-02, Vol.113 (7), p.2135-2142

2009

Volltextzugriff (PDF)

Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations

Chemphyschem, 2019-10, Vol.20 (19), p.2451-2460

2019

Volltextzugriff (PDF)

Experimental and Theoretical Study of the High-Temperature UV–Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone

The journal of physical chemistry. B, 2016-10, Vol.120 (40), p.10547-10552

2016

Volltextzugriff (PDF)

Copper-Transfer Mechanism from the Human Chaperone Atox1 to a Metal-Binding Domain of Wilson Disease Protein

The journal of physical chemistry. B, 2010-03, Vol.114 (10), p.3698-3706

2010

Volltextzugriff (PDF)

Characterization of the Galectin-1 Carbohydrate Recognition Domain in Terms of Solvent Occupancy

The journal of physical chemistry. B, 2007-06, Vol.111 (25), p.7360-7366

2007

Volltextzugriff (PDF)

TD‐DFT modeling of electronic spectra of biliverdins in different environments

International journal of quantum chemistry, 2022-11, Vol.122 (22), p.n/a

2022

Volltextzugriff (PDF)

Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1618-1629

2020

Volltextzugriff (PDF)

Ligand Uptake Modulation by Internal Water Molecules and Hydrophobic Cavities in Hemoglobins

The journal of physical chemistry. B, 2014-02, Vol.118 (5), p.1234-1245

2014

Volltextzugriff (PDF)

Role of Core Electrons in Quantum Dynamics Using TDDFT

Journal of chemical theory and computation, 2017-01, Vol.13 (1), p.77-85

2017

Volltextzugriff (PDF)

Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions

Journal of chemical theory and computation, 2016-07, Vol.12 (7), p.3390-3397

2016

Volltextzugriff (PDF)

Substrate and Product-Assisted Catalysis: Molecular Aspects behind Structural Switches along Organic Hydroperoxide Resistance Protein Catalytic Cycle

ACS catalysis, 2020-06, Vol.10 (12), p.6587-6602

2020

Volltextzugriff (PDF)

Role of Heme Distortion on Oxygen Affinity in Heme Proteins: The Protoglobin Case

The journal of physical chemistry. B, 2010-07, Vol.114 (25), p.8536-8543

2010

Volltextzugriff (PDF)

Electronic spectra of indolyl radicals: a time-dependent DFT study

Chemical physics letters, 2002-10, Vol.365 (1), p.15-21

2002

Volltextzugriff (PDF)

Carbohydrate-Binding Proteins: Dissecting Ligand Structures through Solvent Environment Occupancy

The journal of physical chemistry. B, 2009-06, Vol.113 (25), p.8717-8724

2009

Volltextzugriff (PDF)

pH-Dependent Mechanism of Nitric Oxide Release in Nitrophorins 2 and 4

The journal of physical chemistry. B, 2009-01, Vol.113 (4), p.1192-1201

2009

Volltextzugriff (PDF)

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations

Journal of chemical theory and computation, 2008-05, Vol.4 (5), p.740-750

2008

Volltextzugriff (PDF)

A Density Functional Study of Tautomerism of Uracil and Cytosine

Journal of physical chemistry (1952), 1994-06, Vol.98 (22), p.5653-5660

1994

Volltextzugriff (PDF)

Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods

International journal of quantum chemistry, 2002, Vol.87 (3), p.158-166

2002

Volltextzugriff (PDF)

QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1405-1411

2007

Volltextzugriff (PDF)

Computational evaluation of relevant species in inorganic sulfur biochemistry

Electronic Structure, 2022-12, Vol.4 (4), p.44006

2022

Volltextzugriff (PDF)

1 – 25 von 48

Suche als RSS-Feed

Aktive Filter

ThemaChemistry, Physical

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(48)
Mit Volltextzugriff
(48)

Publikationsform

Artikel
(48)

Sprache

Englisch
(48)

Erscheinungsjahr

n.n

Menü

Weitere Dienste

Einstellungen

Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

Conformational States of 2′‑C‑Methylpyrimidine Nucleosides in Single and Double Nucleic Acid Stranded Structures

Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands

Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina pectinata

Modeling heme proteins using atomistic simulations

Molecular Basis for the pH Dependent Structural Transition of Nitrophorin 4

Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations

Experimental and Theoretical Study of the High-Temperature UV–Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone

Copper-Transfer Mechanism from the Human Chaperone Atox1 to a Metal-Binding Domain of Wilson Disease Protein

Characterization of the Galectin-1 Carbohydrate Recognition Domain in Terms of Solvent Occupancy

TD‐DFT modeling of electronic spectra of biliverdins in different environments

Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

Ligand Uptake Modulation by Internal Water Molecules and Hydrophobic Cavities in Hemoglobins

Role of Core Electrons in Quantum Dynamics Using TDDFT

Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions

Substrate and Product-Assisted Catalysis: Molecular Aspects behind Structural Switches along Organic Hydroperoxide Resistance Protein Catalytic Cycle

Role of Heme Distortion on Oxygen Affinity in Heme Proteins: The Protoglobin Case

Electronic spectra of indolyl radicals: a time-dependent DFT study

Carbohydrate-Binding Proteins: Dissecting Ligand Structures through Solvent Environment Occupancy

pH-Dependent Mechanism of Nitric Oxide Release in Nitrophorins 2 and 4

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations

A Density Functional Study of Tautomerism of Uracil and Cytosine

Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods

QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water

Computational evaluation of relevant species in inorganic sulfur biochemistry

Aktive Filter

Suchergebnisse filtern