Call for Papers

Article List

Editorial (Hot Topic:Protonation States and Conformational Dynamics in Ligand-Target Recognition and Binding)
[ Vol. 19 , Issue. 23 ]
Author(s): Pier G. De Benedetti
Pages: 4153-4154 (2)
Potential Application of Network Descriptions for Understanding Conformational Changes and Protonation States of ABC Transporters
[ Vol. 19 , Issue. 23 ]
Author(s): Tamas Hegedus, Gergely Gyimesi, Merse E. Gaspar, Kristof Z. Szalay, Rajeev Gangal and Peter Csermely
Pages: 4155-4172 (18)
Protonation States in Molecular Dynamics Simulations of Peptide Folding and Binding
[ Vol. 19 , Issue. 23 ]
Author(s): Avraham Ben- Shimon, Deborah E. Shalev and Masha Y. Niv
Pages: 4173-4181 (9)
The Role of Protonation States in Ligand-Receptor Recognition and Binding
[ Vol. 19 , Issue. 23 ]
Author(s): Marharyta Petukh, Shannon Stefl and Emil Alexov
Pages: 4182-4190 (9)
Intrinsic Disorder-based Protein Interactions and their Modulators
[ Vol. 19 , Issue. 23 ]
Author(s): Vladimir N. Uversky
Pages: 4191-4213 (23)
Nucleotide Binding Affects Intrinsic Dynamics and Structural Communication in Ras GTPases
[ Vol. 19 , Issue. 23 ]
Author(s): Francesca Fanelli and Francesco Raimondi
Pages: 4214-4225 (12)
Resolving Differences in Substrate Specificities between Human and Parasite Phosphoribosyltransferases via Analysis of Functional Groups of Substrates and Receptors
[ Vol. 19 , Issue. 23 ]
Author(s): Zofia Gasik, David Shugar and Jan M. Antosiewicz
Pages: 4226-4240 (15)
Protein: Ligand Recognition: Simple Models for Electrostatic Effects
[ Vol. 19 , Issue. 23 ]
Author(s): Thomas Simonson
Pages: 4241-4256 (16)
On the Active Site Protonation State in Aspartic Proteases: Implications for Drug Design
[ Vol. 19 , Issue. 23 ]
Author(s): Fredy Sussman, M. Carmen Villaverde, Jose L. Dominguez and U. Helena Danielson
Pages: 4257-4275 (19)
Effects of the Protonation State of the Catalytic Residues and Ligands Upon Binding and Recognition in Targeted Proteins of HIV-1 and Influenza Viruses
[ Vol. 19 , Issue. 23 ]
Author(s): Nadtanet Nunthaboot, Thanyada Rungrotmongkol, Ornjira Aruksakunwong and Supot Hannongbua
Pages: 4276-4290 (15)
Correct Protonation States and Relevant Waters = Better Computational Simulations?
[ Vol. 19 , Issue. 23 ]
Author(s): Francesca Spyrakis, Luca Dellafiora, Chenxiao Da, Glen E. Kellogg and Pietro Cozzini
Pages: 4291-4309 (19)
Calculation Methods for the Enhancement of Pharmaceutical Properties in Small Molecules: Estimating the Cationic pKa
[ Vol. 19 , Issue. 23 ]
Author(s): Ann R. Hermone and Rick Gussio
Pages: 4310-4315 (6)
Rigorous Incorporation of Tautomers, Ionization Species, and Different Binding Modes into Ligand-Based and Receptor-Based 3D-QSAR Methods
[ Vol. 19 , Issue. 23 ]
Author(s): Senthil Natesan and Stefan Balaz
Pages: 4316-4322 (7)
Protonation States and Conformational Ensemble in Ligand-based QSAR Modeling
[ Vol. 19 , Issue. 23 ]
Author(s): Pier G. De Benedetti
Pages: 4323-4329 (7)