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Solvation thermodynamics of organic molecules by the molecular integral equation theory : approaching chemical accuracy
Authors: Ratkova, E. L.; Palmer, D. S.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Chemical Reviews
Volume: 115
Issue / Number: 13
Start Page: 6312
End Page: 6356
Document Type: Article
ID: 718525.0
Solvent binding analysis and computational Alanine scanning of the Bovine Chymosin-Bovine kappa-Casein complex using molecular integral equation theory
Authors: Palmer, D. S.; Sorensen, J.; Schiott, B.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Journal of Chemical Theory and Computation
Volume: 9
Issue / Number: 12
Start Page: 5706
End Page: 5717
Document Type: Article
ID: 688170.0
First-principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules
Authors: Palmer, D. S.; McDonagh, J. L.; Mitchell, J. B. O.; van, M. T.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2012
Title of Journal: Journal of Chemical Theory and Computation
Volume: 8
Issue / Number: 9
Start Page: 3322
End Page: 3337
Document Type: Article
ID: 645669.0
Accurate calculation of the hydration free energies of biologically active molecules using the reference interaction site model
Authors: Palmer, D. S.; Ratkova, E. L.; Frolov, A.; Sergiievskyi, V.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Abstracts of Papers of the American Chemical Society
Volume: 241
Start Page: 100
End Page: COMP
Document Type: Article
ID: 587649.0
Efficient predictions of physchem properties of biomolecules in aqueous solutions using the Reference Interaction Site Model
Authors: Fedorov, M. V.; Frolov, A.; Ratkova, E. L.; Palmer, D. S.; Sergiievskyi, V.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Abstracts of Papers of the American Chemical Society
Volume: 242
Start Page: 47
End Page: COMP
Document Type: Article
ID: 587642.0
Hydration thermodynamics using the reference interaction site model : speed or accuracy?
Authors: Frolov, A.; Ratkova, E. L.; Palmer, D. S.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: The Journal of Physical Chemistry / B
Volume: 115
Issue / Number: 19
Start Page: 6011
End Page: 6022
Document Type: Article
ID: 587620.0
In silico screening of bioactive and biomimetic solutes using integral equations theory
Authors: Palmer, D. S.; Chuev, G. N.; Ratkova, E. L.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Current Pharmaceutical Design
Volume: 17
Issue / Number: 17
Start Page: 1695
End Page: 1708
Document Type: Article
ID: 587633.0
Toward a universal model to calculate the solvation thermodynamics of druglike molecules : the importance of new experimental databases
Authors: Palmer, D. S.; Frolov, A.; Ratkova, E. L.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Molecular Pharmaceutics
Volume: 8
Issue / Number: 4
Start Page: 1423
End Page: 1429
Document Type: Article
ID: 587627.0
Accurate calculations of the hydration free energies of drug-like molecules using the reference interaction site model
Authors: Palmer, D. S.; Sergiievskyi, V.; Jensen, F.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: The Journal of Chemical Physics
Volume: 133
Issue / Number: 4
Sequence Number of Article: 044104
Document Type: Article
ID: 542201.0
Towards a universal method for calculating hydration free energies : a 3D reference interaction site model with partial molar volume correction
Authors: Palmer, D. S.; Frolov, A.; Ratkova, E. L.; Fedorov, M. V.
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: Journal of Physics / Condensed Matter
Volume: 22
Issue / Number: 49
Sequence Number of Article: 492101
Document Type: Article
ID: 542212.0
Entries: 1-10  
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