Daniel Cappel
Daniel Cappel
Verifierad e-postadress på schrodinger.com
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Direct estimate of the conjugative and hyperconjugative stabilization in diynes, dienes, and related compounds
D Cappel, S Tüllmann, A Krapp, G Frenking
Angewandte Chemie International Edition 44 (23), 3617-3620, 2005
932005
Accurate binding free energy predictions in fragment optimization
TB Steinbrecher, M Dahlgren, D Cappel, T Lin, L Wang, G Krilov, R Abel, ...
Journal of chemical information and modeling 55 (11), 2411-2420, 2015
822015
Novel inverse binding mode of indirubin derivatives yields improved selectivity for DYRK kinases
V Myrianthopoulos, M Kritsanida, N Gaboriaud-Kolar, P Magiatis, ...
ACS Medicinal Chemistry Letters, 0
60
Relative binding free energy calculations applied to protein homology models
D Cappel, ML Hall, EB Lenselink, T Beuming, J Qi, J Bradner, W Sherman
Journal of chemical information and modeling 56 (12), 2388-2400, 2016
392016
Optimization of Potent DFG-in Inhibitors of Platelet Derived Growth Factor Receptorβ (PDGF-Rβ) Guided by Water Thermodynamics(Link)
R Horbert, B Pinchuk, E Johannes, J Schlosser, D Schmidt, D Cappel, ...
J. Med. Chem., 2014
342014
Calculating water thermodynamics in the binding site of proteins–applications of WaterMap to drug discovery
D Cappel, W Sherman, T Beuming
Current Topics in Medicinal Chemistry 17 (23), 2586-2598, 2017
302017
Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase
O Koch, D Cappel, M Nocker, T Jäger, L Flohé, CA Sotriffer, PM Selzer
PLoS One 8 (2), e56788, 2013
292013
Direkte Bestimmung der konjugativen und hyperkonjugativen Stabilisierung in Diinen, Dienen und verwandten Verbindungen
D Cappel, S Tüllmann, A Krapp, G Frenking
Angewandte Chemie 117 (23), 3683-3686, 2005
272005
Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling
D Cappel, SL Dixon, W Sherman, J Duan
Journal of Computer-Aided Molecular Design, 2014
262014
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
G Minuesa, SK Albanese, W Xie, Y Kazansky, D Worroll, A Chow, ...
Nature communications 10 (1), 1-15, 2019
242019
Probing the dynamic nature of water molecules and their influences on ligand binding in a model binding site
D Cappel, R Wahlström, R Brenk, CA Sotriffer
Journal of chemical information and modeling 51 (10), 2581-2594, 2011
212011
Theoretical studies of ethylene addition to transition metal compounds with carbene and oxo groups LnM(CH2)(O)
R Haunschild, C Loschen, S Tüllmann, D Cappel, M Hölscher, ...
Journal of physical organic chemistry 20 (1), 11-18, 2007
162007
Ethylene addition to OsO3 (CH2)–A theoretical study
D Cappel, S Tüllmann, C Loschen, MC Holthausen, G Frenking
Journal of organometallic chemistry 691 (21), 4467-4473, 2006
142006
Large-scale assessment of binding free energy calculations in active drug discovery projects
CEM Schindler, H Baumann, A Blum, D Böse, HP Buchstaller, ...
Journal of Chemical Information and Modeling, 2020
102020
Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations
D Cappel, S Jerome, G Hessler, H Matter
Journal of Chemical Information and Modeling 60 (3), 1432-1444, 2020
32020
The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein–Carbohydrate Recognition
M Ruvinsky, Aloni, Cappel, Higgs, Marshall, Rotkiewicz, Repasky, Feher ...
ChemMedChem, 2018
22018
Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations
O Koch, D Cappel, M Nocker, T Jaeger, L Flohé, C Sotriffer, P Selzer
Journal of Cheminformatics 3 (S1), O23, 2011
12011
Generation of structure-based pharmacophores using energetic analysis–application on fragment docking
K Loving, N Salam, D Cappel, W Sherman
Journal of Cheminformatics 3 (1), 1-1, 2011
12011
Simulationsmethoden zur Untersuchung von Wasserbeiträgen in Protein-Ligand Wechselwirkungen: HIV-1 Protease und Cytochrom c Peroxidase als Testsysteme
D Cappel
12006
Digitalisierung: molekulares Design plattformisieren
LK Scarbath‐Evers, D Cappel, J Weiser
Nachrichten aus der Chemie 68 (7-8), 34-36, 2020
2020
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Artiklar 1–20