Related references
Note: Only part of the references are listed.The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics
Kadhirvel Saraboji et al.
BIOCHEMISTRY (2012)
Structural basis for carbohydrate-binding specificity-A comparative assessment of two engineered carbohydrate-binding modules
Laura von Schantz et al.
GLYCOBIOLOGY (2012)
In Silico Mutagenesis and Docking Study of Ralstonia solanacearum RSL Lectin: Performance of Docking Software To Predict Saccharide Binding
Sushil Kumar Mishra et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
When Galectins Recognize Glycans: From Biochemistry to Physiology and Back Again
Santiago Di Lella et al.
BIOCHEMISTRY (2011)
Disaccharide Binding to Galectin-1: Free Energy Calculations and Molecular Recognition Mechanism
Ignacia Echeverria et al.
BIOPHYSICAL JOURNAL (2011)
Structural basis for ligand recognition in a mushroom lectin: solvent structure as specificity predictor
Diego F. Gauto et al.
CARBOHYDRATE RESEARCH (2011)
EUROCarbDB: An open-access platform for glycoinformatics
Claus-Wilhelm von der Lieth et al.
GLYCOBIOLOGY (2011)
An Integrated Computational Analysis of the Structure, Dynamics, and Ligand Binding Interactions of the Human Galectin Network
Carlos M. A. Guardia et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Structural Basis for Langerin Recognition of Diverse Pathogen and Mammalian Glycans through a Single Binding Site
Hadar Feinberg et al.
JOURNAL OF MOLECULAR BIOLOGY (2011)
A computational approach for exploring carbohydrate recognition by lectins in innate immunity
Mark Agostino et al.
FRONTIERS IN IMMUNOLOGY (2011)
Bioinformatics and molecular modeling in glycobiology
Martin Frank et al.
CELLULAR AND MOLECULAR LIFE SCIENCES (2010)
Computational glycoscience: characterizing the spatial and temporal properties of glycans and glycan-protein complexes
Robert J. Woods et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2010)
The Role of Water Molecules in Computational Drug Design
Stephanie B. A. de Beer et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2010)
Molecular simulations of carbohydrates and protein-carbohydrate interactions: motivation, issues and prospects
Elisa Fadda et al.
DRUG DISCOVERY TODAY (2010)
Structural insights into the recognition mechanism between an antitumor galectin AAL and the Thomsen-Friedenreich antigen
Lei Feng et al.
FASEB JOURNAL (2010)
Lectins as pattern recognition molecules: The effects of epitope density in innate immunity
Tarun K. Dam et al.
GLYCOBIOLOGY (2010)
Identification of preferred carbohydrate binding modes in xenoreactive antibodies by combining conformational filters and binding site maps
Mark Agostino et al.
GLYCOBIOLOGY (2010)
Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors
James Luccarelli et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
How different from random are docking predictions when ranked by scoring functions?
Elisenda Feliu et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2010)
Structural insights into what glycan arrays tell us about how glycan-binding proteins interact with their ligands
Maureen E. Taylor et al.
GLYCOBIOLOGY (2009)
Molecular Docking of Carbohydrate Ligands to Antibodies: Structural Validation against Crystal Structures
Mark Agostino et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
Docking Ligands into Flexible and Solvated Macromolecules. 5. Force-Field-Based Prediction of Binding Affinities of Ligands to Proteins
Pablo Englebienne et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility
Garrett M. Morris et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Binding Site Detection and Druggability Index from First Principles
Jesus Seco et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
Prediction of the Water Content in Protein Binding Sites
Julien Michel et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Carbohydrate-Binding Proteins: Dissecting Ligand Structures through Solvent Environment Occupancy
Diego F. Gauto et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization
Julien Michel et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
From carbohydrate leads to glycomimetic drugs
Beat Ernst et al.
NATURE REVIEWS DRUG DISCOVERY (2009)
BALLDock/SLICK: A new method for protein-carbohydrate docking
Andreas Kerzmann et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Involvement of Water in Carbohydrate-Protein Binding: Concanavalin A Revisited
Renuka Kadirvelraj et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Role of the active-site solvent in the thermodynamics of factor Xa ligand binding
Robert Abel et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Comparison of docking methods for carbohydrate binding in calcium-dependent lectins and prediction of the carbohydrate binding mode to sea cucumber lectin CEL-III
A. Nurisso et al.
MOLECULAR SIMULATION (2008)
Carbohydrate recognition by a large sialidase toxin from Clostridium perfringenis
Alisdair B. Boraston et al.
BIOCHEMISTRY (2007)
Targeting the glycans of glycoproteins: a novel paradigm for antiviral therapy
Jan Balzarini
NATURE REVIEWS MICROBIOLOGY (2007)
Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy
Santiago Di Lella et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
A semiempirical free energy force field with charge-based desolvation
Ruth Huey et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Structures of the Cd44-hyaluronan complex provide insight into a fundamental carbohydrate-protein interaction
Suneale Banerji et al.
NATURE STRUCTURAL & MOLECULAR BIOLOGY (2007)
Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding
Tom Young et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Siglecs and their roles in the immune system
Paul R. Crocker et al.
NATURE REVIEWS IMMUNOLOGY (2007)
Comparison of multiple amber force fields and development of improved protein backbone parameters
Viktor Hornak et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2006)
Prediction of protein-ligand interactions. Docking and scoring: Successes and gaps
Andrew R. Leach et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Development and validation of a modular, extensible docking program: DOCK 5
Demetri T. Moustakas et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2006)
SLICK - Scoring and energy functions for protein-carbohydrate interactions
Andreas Kerzmann et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Contributions of phenylalanine 335 to ligand recognition by human surfactant protein D - Ring interactions with SP-D ligands
Erika Crouch et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2006)
The Amber biomolecular simulation programs
DA Case et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Galectin-1 as a potential cancer target
GA Rabinovich
BRITISH JOURNAL OF CANCER (2005)
The effect of water displacement on binding thermodynamics: Concanavalin A
Z Li et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy
RA Friesner et al.
JOURNAL OF MEDICINAL CHEMISTRY (2004)
Thermodynamic binding studies of bivalent oligosaccharides to galectin-1, galectin-3, and the carbohydrate recognition domain of galectin-3
N Ahmad et al.
GLYCOBIOLOGY (2004)
Lectin-based structural glycomics: Glycoproteomics and glycan profiling
J Hirabayashi
GLYCOCONJUGATE JOURNAL (2004)
RDOCK: Refinement of rigid-body protein docking predictions
L Li et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2003)
Thermodynamic contributions of the ordered water molecule in HIV-1 protease
Z Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Lead discovery using molecular docking
BK Shoichet et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2002)
Introduction to galectins
H Leffler et al.
GLYCOCONJUGATE JOURNAL (2002)
A review of protein-small molecule docking methods
RD Taylor et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)
Structural basis for selective recognition of oligosaccharides by DC-SIGN and DC-SIGNR
H Feinberg et al.
SCIENCE (2001)