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...

Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

PloS one, 2022-09, Vol.17 (9), p.e0273656

2022

Volltextzugriff (PDF)

Learned mappings for targeted free energy perturbation between peptide conformations

The Journal of chemical physics, 2023-09, Vol.159 (12)

2023

Volltextzugriff (PDF)

On Inactivation of the Coronavirus Main Protease

Journal of chemical information and modeling, 2024-03, Vol.64 (5), p.1644-1656

2024

Volltextzugriff (PDF)

On the polarization of ligands by proteins

Physical chemistry chemical physics : PCCP, 2020-06, Vol.22 (21), p.1244-1257

2020

Volltextzugriff (PDF)

Bayesian Regression Quantifies Uncertainty of Binding Parameters from Isothermal Titration Calorimetry More Accurately Than Error Propagation

International journal of molecular sciences, 2023-10, Vol.24 (20), p.15074

2023

Volltextzugriff (PDF)

Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors

Journal of computational chemistry, 2020-03, Vol.41 (7), p.715-730

Minh, David D. L.

2020

Volltextzugriff (PDF)

Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation

Proceedings of the National Academy of Sciences - PNAS, 2011-11, Vol.108 (45), p.E1009-E1018

2011

Volltextzugriff (PDF)

Simple Entropy Terms for End-Point Binding Free Energy Calculations

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.6035-6049

2018

Volltextzugriff (PDF)

Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2930-2944

2017

Volltextzugriff (PDF)

On Restraints in End‐Point Protein–Ligand Binding Free Energy Calculations

Journal of computational chemistry, 2020-03, Vol.41 (6), p.573-586

2020

Volltextzugriff (PDF)

Inclusion of Control Data in Fits to Concentration–Response Curves Improves Estimates of Half-Maximal Concentrations

Journal of medicinal chemistry, 2023-09, Vol.66 (18), p.12751-12761

2023

Volltextzugriff (PDF)

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

PloS one, 2018-09, Vol.13 (9), p.e0203224-e0203224

2018

Volltextzugriff (PDF)

A Structural Model for Bax∆2-Mediated Activation of Caspase 8-Dependent Apoptosis

International journal of molecular sciences, 2020-07, Vol.21 (15), p.5476

2020

Volltextzugriff (PDF)

Effects of Catalytic Action and Ligand Binding on Conformational Ensembles of Adenylate Kinase

Biochemistry (Easton), 2017-08, Vol.56 (34), p.4559-4567

2017

Volltextzugriff (PDF)

Efficiency of Stratification for Ensemble Docking Using Reduced Ensembles

Journal of chemical information and modeling, 2018-09, Vol.58 (9), p.1915-1925

2018

Volltextzugriff (PDF)

Power transformations improve interpolation of grids for molecular mechanics interaction energies

Journal of computational chemistry, 2018-07, Vol.39 (19), p.1200-1207

Minh, David D. L.

2018

Volltextzugriff (PDF)

Electrostatics and water occlusion regulate covalently‐bound flavin mononucleotide cofactors of Vibrio cholerae respiratory complex NQR

Proteins, structure, function, and bioinformatics, 2021-10, Vol.89 (10), p.1376-1385

2021

Volltextzugriff (PDF)

Hamiltonian Monte Carlo with Constrained Molecular Dynamics as Gibbs Sampling

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4649-4659

2017

Volltextzugriff (PDF)

Wide-Angle X-Ray Solution Scattering for Protein-Ligand Binding: Multivariate Curve Resolution with Bayesian Confidence Intervals

Biophysical journal, 2013-02, Vol.104 (4), p.873-883

2013

Volltextzugriff (PDF)

Nonequilibrium path-ensemble averages for symmetric protocols

The Journal of chemical physics, 2019-11, Vol.151 (19), p.194103-194103

2019

Volltextzugriff (PDF)

Robosample: A rigid-body molecular simulation program based on robot mechanics

Biochimica et biophysica acta. General subjects, 2020-08, Vol.1864 (8), p.129616-129616, Article 129616

2020

Volltextzugriff (PDF)

Implicit ligand theory for relative binding free energies

The Journal of chemical physics, 2018-03, Vol.148 (10), p.104114-104114

2018

Volltextzugriff (PDF)

Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3: Binding free energies between flexible ligands and rigid receptors

Journal of computer-aided molecular design, 2019-01, Vol.33 (1), p.61-69

2019

Volltextzugriff (PDF)

Characterization of the Pseudomonas aeruginosa NQR complex, a bacterial proton pump with roles in autopoisoning resistance

The Journal of biological chemistry, 2018-10, Vol.293 (40), p.15664-15677

2018

Volltextzugriff (PDF)

Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2154-2161

2016

Volltextzugriff (PDF)

1 – 25 von 1.535

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(1.274)
Mit Volltextzugriff
(1.343)

Publikationsform

4 weitere anzeigen...

Weniger anzeigen...

Sprache

Englisch
(1.514)
Französisch
(14)
Deutsch
(2)
Japanisch
(1)

Erscheinungsjahr

n.n

Thema

15 weitere anzeigen...

Weniger anzeigen...

Zeitschrift / Serie

5 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

Menü

Weitere Dienste

Einstellungen

Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

Learned mappings for targeted free energy perturbation between peptide conformations

On Inactivation of the Coronavirus Main Protease

On the polarization of ligands by proteins

Bayesian Regression Quantifies Uncertainty of Binding Parameters from Isothermal Titration Calorimetry More Accurately Than Error Propagation

Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors

Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation

Simple Entropy Terms for End-Point Binding Free Energy Calculations

Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations

On Restraints in End‐Point Protein–Ligand Binding Free Energy Calculations

Inclusion of Control Data in Fits to Concentration–Response Curves Improves Estimates of Half-Maximal Concentrations

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

A Structural Model for Bax∆2-Mediated Activation of Caspase 8-Dependent Apoptosis

Effects of Catalytic Action and Ligand Binding on Conformational Ensembles of Adenylate Kinase

Efficiency of Stratification for Ensemble Docking Using Reduced Ensembles

Power transformations improve interpolation of grids for molecular mechanics interaction energies

Electrostatics and water occlusion regulate covalently‐bound flavin mononucleotide cofactors of Vibrio cholerae respiratory complex NQR

Hamiltonian Monte Carlo with Constrained Molecular Dynamics as Gibbs Sampling

Wide-Angle X-Ray Solution Scattering for Protein-Ligand Binding: Multivariate Curve Resolution with Bayesian Confidence Intervals

Nonequilibrium path-ensemble averages for symmetric protocols

Robosample: A rigid-body molecular simulation program based on robot mechanics

Implicit ligand theory for relative binding free energies

Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3: Binding free energies between flexible ligands and rigid receptors

Characterization of the Pseudomonas aeruginosa NQR complex, a bacterial proton pump with roles in autopoisoning resistance

Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

Suchergebnisse filtern