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Chemical Communications, ISSN 1359-7345, 09/2010, Volume 46, Issue 35, pp. 6449 - 6451
We determined the added enthalpic and entropic contributions of protective osmolytes to the folding of a model peptide into its native beta-hairpin state. In... 
PROTEIN STABILITY | EQUILIBRIA | WEAK-INTERACTIONS | SOLUTES | INTERFACES | ENERGETICS | BETA-HAIRPIN PEPTIDE | STRESS | CHEMISTRY, MULTIDISCIPLINARY | HYDRATION | WATER | Thermodynamics | Osmolar Concentration | Carbohydrates - chemistry | Peptides - chemistry | Protein Structure, Secondary | Polymers - chemistry | Protein Folding
Journal Article
Environmental Health Perspectives, ISSN 0091-6765, 07/2016, Volume 124, Issue 7, pp. 1023 - 1033
Journal Article
ISSN 1359-7345, 8/2010, Volume 46, Issue 35, pp. 6449 - 6451
We determined the added enthalpic and entropic contributions of protective osmolytes to the folding of a model peptide into its native β-hairpin state. In... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2011, Volume 7, Issue 11, pp. 3816 - 3828
Many polyols and carbohydrates serve in different organisms as protective osmolytes that help to stabilize proteins in their native, functional state, even... 
HYDROPHOBIC INTERACTIONS | TRIMETHYLAMINE-N-OXIDE | AQUEOUS-SOLUTIONS | PROTEIN STABILITY | OSMOTIC-STRESS | D-SORBITOL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | CHEMISTRY, PHYSICAL | BETA-HAIRPIN PEPTIDE | WATER-STRUCTURE | TRANSFER MODEL
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 01/2015, Volume 55, Issue 1, p. 63
  As part of the CSAR 2013 benchmark exercise, we have implemented a hybrid docking and scoring workflow to rank 10 steroid ligands of an engineered... 
Proteins | Molecules | Correlation analysis | Binding sites
Journal Article
by Menden, Michael P and Wang, Dennis and Mason, Mike J and Szalai, Bence and Bulusu, Krishna C and Guan, Yuanfang and Yu, Thomas and Kang, Jaewoo and Jeon, Minji and Wolfinger, Russ and Nguyen, Tin and Zaslavskiy, Mikhail and Abante, Jordi and Abecassis, Barbara Schmitz and Aben, Nanne and Aghamirzaie, Delasa and Aittokallio, Tero and Akhtari, Farida S and Al-lazikani, Bissan and Alam, Tanvir and Allam, Amin and Allen, Chad and de Almeida, Mariana Pelicano and Altarawy, Doaa and Alves, Vinicius and Amadoz, Alicia and Anchang, Benedict and Antolin, Albert A and Ash, Jeremy R and Aznar, Victoria Romeo and Ba-alawi, Wail and Bagheri, Moeen and Bajic, Vladimir and Ball, Gordon and Ballester, Pedro J and Baptista, Delora and Bare, Christopher and Bateson, Mathilde and Bender, Andreas and Bertrand, Denis and Wijayawardena, Bhagya and Boroevich, Keith A and Bosdriesz, Evert and Bougouffa, Salim and Bounova, Gergana and Brouwer, Thomas and Bryant, Barbara and Calaza, Manuel and Calderone, Alberto and Calza, Stefano and Capuzzi, Stephen and Carbonell-Caballero, Jose and Carlin, Daniel and Carter, Hannah and Castagnoli, Luisa and Celebi, Remzi and Cesareni, Gianni and Chang, Hyeokyoon and Chen, Guocai and Chen, Haoran and Chen, Huiyuan and Cheng, Lijun and Chernomoretz, Ariel and Chicco, Davide and Cho, Kwang-Hyun and Cho, Sunghwan and Choi, Daeseon and Choi, Jaejoon and Choi, Kwanghun and Choi, Minsoo and Cock, Martine De and Coker, Elizabeth and Cortes-Ciriano, Isidro and Cserzö, Miklós and Cubuk, Cankut and Curtis, Christina and Daele, Dries Van and Dang, Cuong C and Dijkstra, Tjeerd and Dopazo, Joaquin and Draghici, Sorin and Drosou, Anastasios and Dumontier, Michel and Ehrhart, Friederike and Eid, Fatma-Elzahraa and ElHefnawi, Mahmoud and Elmarakeby, Haitham and van Engelen, Bo and Engin, Hatice Billur and de Esch, Iwan and Evelo, Chris and Falcao, Andre O and Farag, Sherif and Fernandez-Lozano, Carlos and Fisch, Kathleen and Flobak, Asmund and Fornari, Chiara and Foroushani, Amir B. K and Fotso, Donatien Chedom and Fourches, Denis and ... and AstraZeneca-Sanger Drug Combinatio and AstraZeneca-Sanger Drug Combination DREAM Consortium
Nature Communications, ISSN 2041-1723, 12/2019, Volume 10, Issue 1, pp. 2674 - 17
The effectiveness of most cancer targeted therapies is short-lived. Tumors often develop resistance that might be overcome with drug combinations. However, the... 
BREAST-CANCER | ANDROGEN RECEPTOR | INHIBITION | GENE | PATHWAY | LANDSCAPE | MULTIDISCIPLINARY SCIENCES | RESISTANCE | MUTATIONS | CELL | RESOURCE | Identification methods | Pharmacology | Tumor cell lines | 1-Phosphatidylinositol 3-kinase | Antagonism | Computation | Cell lines | Computer applications | Predictions | Biomarkers | Bioindicators | Cancer | Tumors | High-throughput screening | Statistical methods | Systems biology | Machine learning
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 07/2009, Volume 113, Issue 26, pp. 7548 - 7555
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2016, Volume 56, Issue 6, p. 1032
  The CSAR 2014 exercise provided an important benchmark for testing current approaches for pose identification and ligand ranking using three X-ray... 
RNA-protein interactions | Ligands | Software | Molecular chemistry | Biochemistry | Kinases | Binding sites
Journal Article
Faraday Discussions, ISSN 1359-6640, 1/2013, Volume 16, pp. 225 - 237
Numerous cellular cosolutes significantly impact the way that proteins and other biomacromolecules act and interact. We have followed the thermodynamic effect... 
PREFERENTIAL INTERACTIONS | MOLECULAR-DYNAMICS | HOFMEISTER | AMYLOID FORMATION | THERMODYNAMIC ANALYSIS | MODEL PEPTIDE | CHEMISTRY, PHYSICAL | GLOBULAR-PROTEINS | FREE-ENERGIES | HAIRPIN STABILITY | WATER | Thermodynamics | Complexation | Cellular | Breakdown | Inorganic salts | Entropy | Polymers | Free energy
Journal Article
Faraday discussions, ISSN 1359-6640, 2013, Volume 160, pp. 225 - 237
Numerous cellular cosolutes significantly impact the way that proteins and other biomacromolecules act and interact. We have followed the thermodynamic effect... 
Salts - chemistry | Biopolymers - chemistry | Thermodynamics
Journal Article