Contents

Current Pharmaceutical Design, Volume 19 - Number 23

Editorial (Hot Topic:Protonation States and Conformational Dynamics in Ligand-Target Recognition and Binding)

, 19(23): 4153 - 4154

Pier G. De Benedetti


DOI: 10.2174/1381612811319230001




Potential Application of Network Descriptions for Understanding Conformational Changes and Protonation States of ABC Transporters

, 19(23): 4155 - 4172

Tamas Hegedus, Gergely Gyimesi, Merse E. Gaspar, Kristof Z. Szalay, Rajeev Gangal and Peter Csermely


DOI: 10.2174/1381612811319230002




Protonation States in Molecular Dynamics Simulations of Peptide Folding and Binding

, 19(23): 4173 - 4181

Avraham Ben- Shimon, Deborah E. Shalev and Masha Y. Niv


DOI: 10.2174/1381612811319230003




The Role of Protonation States in Ligand-Receptor Recognition and Binding

, 19(23): 4182 - 4190

Marharyta Petukh, Shannon Stefl and Emil Alexov


DOI: 10.2174/1381612811319230004




Intrinsic Disorder-based Protein Interactions and their Modulators

, 19(23): 4191 - 4213

Vladimir N. Uversky


DOI: 10.2174/1381612811319230005




Nucleotide Binding Affects Intrinsic Dynamics and Structural Communication in Ras GTPases

, 19(23): 4214 - 4225

Francesca Fanelli and Francesco Raimondi


DOI: 10.2174/1381612811319230006




Resolving Differences in Substrate Specificities between Human and Parasite Phosphoribosyltransferases via Analysis of Functional Groups of Substrates and Receptors

, 19(23): 4226 - 4240

Zofia Gasik, David Shugar and Jan M. Antosiewicz


DOI: 10.2174/1381612811319230007




Protein: Ligand Recognition: Simple Models for Electrostatic Effects

, 19(23): 4241 - 4256

Thomas Simonson


DOI: 10.2174/1381612811319230008




On the Active Site Protonation State in Aspartic Proteases: Implications for Drug Design

, 19(23): 4257 - 4275

Fredy Sussman, M. Carmen Villaverde, Jose L. Dominguez and U. Helena Danielson


DOI: 10.2174/1381612811319230009




Effects of the Protonation State of the Catalytic Residues and Ligands Upon Binding and Recognition in Targeted Proteins of HIV-1 and Influenza Viruses

, 19(23): 4276 - 4290

Nadtanet Nunthaboot, Thanyada Rungrotmongkol, Ornjira Aruksakunwong and Supot Hannongbua


DOI: 10.2174/1381612811319230010




Correct Protonation States and Relevant Waters = Better Computational Simulations?

, 19(23): 4291 - 4309

Francesca Spyrakis, Luca Dellafiora, Chenxiao Da, Glen E. Kellogg and Pietro Cozzini


DOI: 10.2174/1381612811319230011




Calculation Methods for the Enhancement of Pharmaceutical Properties in Small Molecules: Estimating the Cationic pKa

, 19(23): 4310 - 4315

Ann R. Hermone and Rick Gussio


DOI: 10.2174/1381612811319230012




Rigorous Incorporation of Tautomers, Ionization Species, and Different Binding Modes into Ligand-Based and Receptor-Based 3D-QSAR Methods

, 19(23): 4316 - 4322

Senthil Natesan and Stefan Balaz


DOI: 10.2174/1381612811319230013




Protonation States and Conformational Ensemble in Ligand-based QSAR Modeling

, 19(23): 4323 - 4329

Pier G. De Benedetti


DOI: 10.2174/1381612811319230014




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