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...

Assessing the Performance of Metadynamics and Path Variables in Predicting the Binding Free Energies of p38 Inhibitors

Journal of chemical theory and computation, 2012-04, Vol.8 (4), p.1165-1170

2012

Volltextzugriff (PDF)

A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3846-3852

2011

Volltextzugriff (PDF)

Bridging the Gap between Folding Simulations and Experiments: The Case of the Villin Headpiece

Journal of chemical theory and computation, 2011-09, Vol.7 (9), p.2675-2680

2011

Volltextzugriff (PDF)

Efficient numerical reconstruction of protein folding kinetics with partial path sampling and pathlike variables

Physical review letters, 2013-03, Vol.110 (10), p.108106-108106, Article 108106

2013

Volltextzugriff (PDF)

Charge localisation and hopping in DNA

Molecular simulation, 2007-01, Vol.33 (1-2), p.57-60

2007

Volltextzugriff (PDF)

Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics

The journal of physical chemistry. B, 2006-03, Vol.110 (8), p.3533-3539

2006

Volltextzugriff (PDF)

Flexible Docking in Solution Using Metadynamics

Journal of the American Chemical Society, 2005-03, Vol.127 (8), p.2600-2607

2005

Volltextzugriff (PDF)

Assessing the Accuracy of Metadynamics

The journal of physical chemistry. B, 2005-04, Vol.109 (14), p.6714-6721

2005

Volltextzugriff (PDF)

Exploring the Gating Mechanism in the ClC Chloride Channel via Metadynamics

Journal of molecular biology, 2006-08, Vol.361 (2), p.390-398

2006

Volltextzugriff (PDF)

Stacking and T-shape Competition in Aromatic−Aromatic Amino Acid Interactions

Journal of the American Chemical Society, 2002-05, Vol.124 (21), p.6133-6143

2002

Volltextzugriff (PDF)

Charge transfer mechanism in a PolydGpdCp fiber and in wet DNA

Computer physics communications, 2007-07, Vol.177 (1), p.27-29

Gervasio, Francesco Luigi

2007

Volltextzugriff (PDF)

Electronic structure of wet DNA

Physical review letters, 2002-09, Vol.89 (10), p.108102-1081024, Article 108102

2002

Volltextzugriff (PDF)

Metadynamics Simulation of Prion Protein: β-Structure Stability and the Early Stages of Misfolding

Journal of the American Chemical Society, 2006-03, Vol.128 (8), p.2705-2710

2006

Volltextzugriff (PDF)

The Role of the Peripheral Anionic Site and Cation−π Interactions in the Ligand Penetration of the Human AChE Gorge

Journal of the American Chemical Society, 2005-06, Vol.127 (25), p.9147-9155

2005

Volltextzugriff (PDF)

A Minimum Free Energy Reaction Path for the E2 Reaction between Fluoro Ethane and a Fluoride Ion

Journal of the American Chemical Society, 2004-08, Vol.126 (31), p.9492-9493

2004

Volltextzugriff (PDF)

Influence of DNA Structure on the Reactivity of the Guanine Radical Cation

Chemistry : a European journal, 2004-10, Vol.10 (19), p.4846-4852

2004

Volltextzugriff (PDF)

Charge localization in DNA fibers

Physical review letters, 2005-04, Vol.94 (15), p.158103.1-158103.4, Article 158103

2005

Volltextzugriff (PDF)

The nature of intermolecular interactions between aromatic amino acid residues

Proteins, structure, function, and bioinformatics, 2002-07, Vol.48 (1), p.117-125

2002

Volltextzugriff (PDF)

A Variational Definition of Electrostatic Potential Derived Charges

The journal of physical chemistry. B, 2004-06, Vol.108 (23), p.7963-7968

2004

Volltextzugriff (PDF)

Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-03, Vol.106 (12), p.2945-2948

2002

Volltextzugriff (PDF)

Density Functional Calculation of Structural and Vibrational Properties of Glycerol

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-06, Vol.104 (22), p.5351-5357

2000

Volltextzugriff (PDF)

Determination of the Potential of Mean Force of Aromatic Amino Acid Complexes in Various Solvents Using Molecular Dynamics Simulations: The Case of the Tryptophan−Histidine Pair

The journal of physical chemistry. B, 2001-08, Vol.105 (32), p.7835-7846

2001

Volltextzugriff (PDF)

Inter-residue and solvent-residue interactions in proteins: A statistical study on experimental structures

Proteins, structure, function, and bioinformatics, 2004-04, Vol.55 (1), p.139-151

2004

Volltextzugriff (PDF)

Influence of Outer-Shell Metal Ligands on the Structural and Electronic Properties of Horse Liver Alcohol Dehydrogenase Zinc Active Site

The journal of physical chemistry. B, 2003-07, Vol.107 (28), p.6886-6892

2003

Volltextzugriff (PDF)

Conformational Distribution of Gas-phase Glycerol

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-11, Vol.104 (47), p.11220-11222

2000

Volltextzugriff (PDF)

1 – 25 von 194

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(165)
Mit Volltextzugriff
(170)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Assessing the Performance of Metadynamics and Path Variables in Predicting the Binding Free Energies of p38 Inhibitors

A Simple Mechanism Underlying the Effect of Protecting Osmolytes on Protein Folding

Bridging the Gap between Folding Simulations and Experiments: The Case of the Villin Headpiece

Efficient numerical reconstruction of protein folding kinetics with partial path sampling and pathlike variables

Charge localisation and hopping in DNA

Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics

Flexible Docking in Solution Using Metadynamics

Assessing the Accuracy of Metadynamics

Exploring the Gating Mechanism in the ClC Chloride Channel via Metadynamics

Stacking and T-shape Competition in Aromatic−Aromatic Amino Acid Interactions

Charge transfer mechanism in a PolydGpdCp fiber and in wet DNA

Electronic structure of wet DNA

Metadynamics Simulation of Prion Protein: β-Structure Stability and the Early Stages of Misfolding

The Role of the Peripheral Anionic Site and Cation−π Interactions in the Ligand Penetration of the Human AChE Gorge

A Minimum Free Energy Reaction Path for the E2 Reaction between Fluoro Ethane and a Fluoride Ion

Influence of DNA Structure on the Reactivity of the Guanine Radical Cation

Charge localization in DNA fibers

The nature of intermolecular interactions between aromatic amino acid residues

A Variational Definition of Electrostatic Potential Derived Charges

Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex?

Density Functional Calculation of Structural and Vibrational Properties of Glycerol

Determination of the Potential of Mean Force of Aromatic Amino Acid Complexes in Various Solvents Using Molecular Dynamics Simulations: The Case of the Tryptophan−Histidine Pair

Inter-residue and solvent-residue interactions in proteins: A statistical study on experimental structures

Influence of Outer-Shell Metal Ligands on the Structural and Electronic Properties of Horse Liver Alcohol Dehydrogenase Zinc Active Site

Conformational Distribution of Gas-phase Glycerol

Suchergebnisse filtern