UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 423

Sortiert nach

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

Expert opinion on drug discovery, 2015-05, Vol.10 (5), p.449-461

2015

Link zum Volltext

Verfügbarkeit prüfen

A fundamental view of enthalpy-entropy compensation

MedChemComm, 2014, Vol.5 (9), p.1324-1336

Ryde, Ulf

2014

Link zum Volltext

Verfügbarkeit prüfen

Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods

Chemical reviews, 2016-05, Vol.116 (9), p.5520-5566

2016

Link zum Volltext

Verfügbarkeit prüfen

Extremely large differences in DFT energies for nitrogenase models

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (5), p.2480-2488

2019

Link zum Volltext

Verfügbarkeit prüfen

Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands

Journal of biological inorganic chemistry, 2021-05, Vol.26 (2-3), p.341-353

2021

Link zum Volltext

Verfügbarkeit prüfen

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement

The journal of physical chemistry. B, 2017-09, Vol.121 (35), p.8242-8262

2017

Link zum Volltext

Verfügbarkeit prüfen

Molecular mechanism of lytic polysaccharide monooxygenases

Chemical science (Cambridge), 2018, Vol.9 (15), p.3866-3880

2018

Link zum Volltext

Verfügbarkeit prüfen

Reaction mechanism of formate dehydrogenase studied by computational methods

Journal of biological inorganic chemistry, 2018-12, Vol.23 (8), p.1243-1254

2018

Link zum Volltext

Verfügbarkeit prüfen

N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

Journal of biological inorganic chemistry, 2020-05, Vol.25 (3), p.521-540

2020

Link zum Volltext

Verfügbarkeit prüfen

On the Difference Between Additive and Subtractive QM/MM Calculations

Frontiers in chemistry, 2018-04, Vol.6 (APR), p.89-89

2018

Link zum Volltext

Verfügbarkeit prüfen

How to obtain statistically converged MM/GBSA results

Journal of computational chemistry, 2010-03, Vol.31 (4), p.837-846

2010

Link zum Volltext

Verfügbarkeit prüfen

Comparison of Methods to Obtain Force-Field Parameters for Metal Sites

Journal of chemical theory and computation, 2011-08, Vol.7 (8), p.2452-2463

2011

Link zum Volltext

Verfügbarkeit prüfen

Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods

Journal of biological inorganic chemistry, 2016-06, Vol.21 (3), p.383-394

2016

Link zum Volltext

Verfügbarkeit prüfen

The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant

Journal of chemical information and modeling, 2012-08, Vol.52 (8), p.2079-2088

2012

Link zum Volltext

Verfügbarkeit prüfen

Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (36), p.12592-1264

2012

Link zum Volltext

Verfügbarkeit prüfen

Interplay between Conformational Entropy and Solvation Entropy in Protein–Ligand Binding

Journal of the American Chemical Society, 2019-02, Vol.141 (5), p.2012-2026

2019

Link zum Volltext

Verfügbarkeit prüfen

Two local minima for structures of [4Fe-4S] clusters obtained with density functional theory methods

Scientific reports, 2023-07, Vol.13 (1), p.10832-10832, Article 10832

2023

Link zum Volltext

Verfügbarkeit prüfen

Theoretical studies of the active-site structure, spectroscopic and thermodynamic properties, and reaction mechanism of multicopper oxidases

Coordination chemistry reviews, 2013, Vol.257 (2), p.445-458

2013

Link zum Volltext

Verfügbarkeit prüfen

Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement

Journal of biological inorganic chemistry, 2020-09, Vol.25 (6), p.847-861

2020

Link zum Volltext

Verfügbarkeit prüfen

QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters

Journal of molecular modeling, 2021, Vol.27 (3), p.68-68, Article 68

2021

Link zum Volltext

Verfügbarkeit prüfen

Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.4205-4214

2013

Link zum Volltext

Verfügbarkeit prüfen

Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.640-649

2013

Link zum Volltext

Verfügbarkeit prüfen

How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5745-5752

Ryde, Ulf

2017

Link zum Volltext

Verfügbarkeit prüfen

Histidine oxidation in lytic polysaccharide monooxygenase

Journal of biological inorganic chemistry, 2023-04, Vol.28 (3), p.317-328

2023

Link zum Volltext

Verfügbarkeit prüfen

Protein Flexibility and Conformational Entropy in Ligand Design Targeting the Carbohydrate Recognition Domain of Galectin-3

Journal of the American Chemical Society, 2010-10, Vol.132 (41), p.14577-14589

2010

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 423

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(378)
Mit Volltextzugriff
(383)

Publikationsform

Sprache

2 weitere anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Naturvetenskap
(293)
Natural Sciences
(292)
Science & Technology
(285)
Kemi
(249)
Chemical Sciences
(248)
Chemistry
(240)
Physical Sciences
(226)
Teoretisk Kemi
(220)
Theoretical Chemistry
(220)
Chemistry, Physical
(104)
Life Sciences & Biomedicine
(100)
Biochemistry & Molecular Biology
(82)
Ligands
(79)
Models, Molecular
(74)
Physics
(73)
Physics, Atomic, Molecular & Chemical
(65)
Quantum Theory
(59)
Chemistry, Inorganic & Nuclear
(58)
Chemistry, Multidisciplinary
(58)
Biologi
(57)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

Menü

Weitere Dienste

Einstellungen

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

A fundamental view of enthalpy-entropy compensation

Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods

Extremely large differences in DFT energies for nitrogenase models

Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement

Molecular mechanism of lytic polysaccharide monooxygenases

Reaction mechanism of formate dehydrogenase studied by computational methods

N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

On the Difference Between Additive and Subtractive QM/MM Calculations

How to obtain statistically converged MM/GBSA results

Comparison of Methods to Obtain Force-Field Parameters for Metal Sites

Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods

The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant

Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations

Interplay between Conformational Entropy and Solvation Entropy in Protein–Ligand Binding

Two local minima for structures of [4Fe-4S] clusters obtained with density functional theory methods

Theoretical studies of the active-site structure, spectroscopic and thermodynamic properties, and reaction mechanism of multicopper oxidases

Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement

QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters

Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins

Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations

How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging

Histidine oxidation in lytic polysaccharide monooxygenase

Protein Flexibility and Conformational Entropy in Ligand Design Targeting the Carbohydrate Recognition Domain of Galectin-3

Suchergebnisse filtern