UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 134

Sortiert nach

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

Journal of chemical theory and computation, 2021-05, Vol.17 (5), p.3088-3102

2021

Link zum Volltext

Verfügbarkeit prüfen

Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DH

Journal of chemical information and modeling, 2014-12, Vol.54 (12), p.3344-3361

2014

Link zum Volltext

Verfügbarkeit prüfen

Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

PloS one, 2019-08, Vol.14 (8), p.e0220113

2019

Link zum Volltext

Verfügbarkeit prüfen

Rethinking drug design in the artificial intelligence era

Nature reviews. Drug discovery, 2020-05, Vol.19 (5), p.353-364

2020

Link zum Volltext

Verfügbarkeit prüfen

Quantum mechanical approaches to structurally informed design

International journal of quantum chemistry, 2014-03, Vol.114 (5), p.305-313

2014

Link zum Volltext

Verfügbarkeit prüfen

Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K‑Ras4B Dimer Stability

The journal of physical chemistry. B, 2022-02, Vol.126 (7), p.1504-1519

2022

Link zum Volltext

Verfügbarkeit prüfen

Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

Journal of the American Chemical Society, 2017-01, Vol.139 (1), p.442-452

2017

Link zum Volltext

Verfügbarkeit prüfen

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Chemical science (Cambridge), 2021-01, Vol.12 (4), p.1513-1527

2021

Link zum Volltext

Verfügbarkeit prüfen

Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations

Journal of chemical theory and computation, 2015-11, Vol.11 (11), p.5090-5102

2015

Link zum Volltext

Verfügbarkeit prüfen

Martini 3 Force Field Parameters for Protein Lipidation Post-Translational Modifications

Journal of chemical theory and computation, 2023-12, Vol.19 (23), p.8901-8918

2023

Link zum Volltext

Verfügbarkeit prüfen

Recent advances on structure-informed drug discovery of cyclin-dependent kinase-2 inhibitors

Future medicinal chemistry, 2009-11, Vol.1 (8), p.1453-1466

Duca, José S

2009

Link zum Volltext

Verfügbarkeit prüfen

Revealing Molecular Determinants of hERG Blocker and Activator Binding

Journal of chemical information and modeling, 2020-01, Vol.60 (1), p.192-203

2020

Link zum Volltext

Verfügbarkeit prüfen

Noticing the unnoticed: bridging structural data and drug design

Future medicinal chemistry, 2012-10, Vol.4 (15), p.1869-1871

2012

Link zum Volltext

Verfügbarkeit prüfen

soaPDB: a web application for searching the Protein Data Bank, organizing results, and receiving automatic email alerts

Nucleic acids research, 2008-07, Vol.36 (Web Server issue), p.W252

2008

Link zum Volltext

Verfügbarkeit prüfen

Cross-Docking of Inhibitors into CDK2 Structures. 2

Journal of chemical information and modeling, 2008-03, Vol.48 (3), p.669-678

2008

Link zum Volltext

Verfügbarkeit prüfen

Implications of Dynamic Occupancy, Binding Kinetics, and Channel Gating Kinetics for hERG Blocker Safety Assessment and Mitigation

Current topics in medicinal chemistry, 2016-07, Vol.16 (16), p.1792

2016

Link zum Volltext

Verfügbarkeit prüfen

LMX1B Mutations Cause Hereditary FSGS without Extrarenal Involvement

Journal of the American Society of Nephrology, 2013-07, Vol.24 (8), p.1216-1222

2013

Link zum Volltext

Verfügbarkeit prüfen

Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors

Bioorganic & medicinal chemistry letters, 2013-05, Vol.23 (9), p.2590-2594

2013

Link zum Volltext

Verfügbarkeit prüfen

Structure-guided discovery of cyclin-dependent kinase inhibitors

Biopolymers, 2008-05, Vol.89 (5), p.372-379

2008

Link zum Volltext

Verfügbarkeit prüfen

Insights from ab initio quantum chemical calculations into the preferred tautomeric forms and binding affinities to CDK2 of substituted pyrazolopyridines

Biopolymers, 2005, Vol.80 (2-3), p.312-318

2005

Link zum Volltext

Verfügbarkeit prüfen

Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach—Part 1

Bioorganic & medicinal chemistry letters, 2011-01, Vol.21 (1), p.467-470

2011

Link zum Volltext

Verfügbarkeit prüfen

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules

Journal of chemical information and modeling, 2019-01, Vol.59 (1), p.236-244

2019

Link zum Volltext

Verfügbarkeit prüfen

Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots

Journal of chemical information and modeling, 2021-12, Vol.61 (12), p.5923-5930

2021

Link zum Volltext

Verfügbarkeit prüfen

Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach—Part 2

Bioorganic & medicinal chemistry letters, 2011-01, Vol.21 (1), p.471-474

2011

Link zum Volltext

Verfügbarkeit prüfen

Thermodynamics of Nucleotide and Inhibitor Binding to Wild-Type and Ispinesib-Resistant Forms of Human Kinesin Spindle Protein

Biochemistry (Easton), 2009-11, Vol.48 (46), p.11045-11055

2009

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 134

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(107)
Mit Volltextzugriff
(126)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DH

Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

Rethinking drug design in the artificial intelligence era

Quantum mechanical approaches to structurally informed design

Membrane Composition and Raf[CRD]-Membrane Attachment Are Driving Forces for K‑Ras4B Dimer Stability

Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations

Martini 3 Force Field Parameters for Protein Lipidation Post-Translational Modifications

Recent advances on structure-informed drug discovery of cyclin-dependent kinase-2 inhibitors

Revealing Molecular Determinants of hERG Blocker and Activator Binding

Noticing the unnoticed: bridging structural data and drug design

soaPDB: a web application for searching the Protein Data Bank, organizing results, and receiving automatic email alerts

Cross-Docking of Inhibitors into CDK2 Structures. 2

Implications of Dynamic Occupancy, Binding Kinetics, and Channel Gating Kinetics for hERG Blocker Safety Assessment and Mitigation

LMX1B Mutations Cause Hereditary FSGS without Extrarenal Involvement

Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors

Structure-guided discovery of cyclin-dependent kinase inhibitors

Insights from ab initio quantum chemical calculations into the preferred tautomeric forms and binding affinities to CDK2 of substituted pyrazolopyridines

Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach—Part 1

Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules

Relative Binding Free-Energy Calculations at Lipid-Exposed Sites: Deciphering Hot Spots

Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach—Part 2

Thermodynamics of Nucleotide and Inhibitor Binding to Wild-Type and Ispinesib-Resistant Forms of Human Kinesin Spindle Protein

Suchergebnisse filtern