Revealing the Mechanisms of Protein Disorder and N-Glycosylation in CD44-Hyaluronan Binding Using Molecular Simulation

Por Guvench, Olgun
Publicado no Front Immunol (2015)

Computational functional group mapping for drug discovery

Por Guvench, Olgun
Publicado no Drug Discov Today (2016)

Terminal sialic acids on CD44 N-glycans can block hyaluronan binding by forming competing intramolecular contacts with arginine sidechains

Por Faller, Christina E., Guvench, Olgun
Publicado em 2014

Sulfation and Cation Effects on the Conformational Properties of the Glycan Backbone of Chondroitin Sulfate Disaccharides

Por Faller, Christina E., Guvench, Olgun
Publicado no J Phys Chem B (2015)

Computational evaluation of protein – small molecule binding

Por Guvench, Olgun, MacKerell, Alexander D.
Publicado em 2009

Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation

Por Guvench, Olgun, MacKerell, Alexander D.
Publicado em 2009

Automated conformational energy fitting for force-field development

Por Guvench, Olgun, MacKerell, Alexander D.
Publicado em 2008

CHARMM Additive All-Atom Force Field for Aldopentofuranoses, Methyl-Aldopentofuranosides and Fructofuranose

Por Hatcher, Elizabeth, Guvench, Olgun, MacKerell, Alexander D.
Publicado em 2009

CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol

Por Hatcher, Elizabeth, Guvench, Olgun, MacKerell, Alexander D.
Publicado em 2009

CD44 Receptor Unfolding Enhances Binding by Freeing Basic Amino Acids to Contact Carbohydrate Ligand

Por Favreau, Amanda J., Faller, Christina E., Guvench, Olgun
Publicado em 2013

Molecular Mechanics

Por Vanommeslaeghe, Kenno, Guvench, Olgun, MacKerell, Alexander D.
Publicado em 2014

Tyr66 acts as a conformational switch in the closed-to-open transition of the SHP-2 N-SH2-domain phosphotyrosine-peptide binding cleft

Por Guvench, Olgun, Qu, Cheng-Kui, MacKerell, Alexander D
Publicado em 2007

CHARMM Additive All-Atom Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses

Por Raman, E. Prabhu, Guvench, Olgun, MacKerell, Alexander D.
Publicado em 2010

Balancing Target Flexibility and Target Denaturation in Computational Fragment-Based Inhibitor Discovery

Por Foster, Theresa J., MacKerell, Alexander D., Guvench, Olgun
Publicado em 2012

CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates

Por Mallajosyula, Sairam S., Guvench, Olgun, Hatcher, Elizabeth, MacKerell, Alexander D.
Publicado em 2011

Current Status of Protein Force Fields for Molecular Dynamics

Por Lopes, Pedro E.M., Guvench, Olgun, MacKerell, Alexander D.
Publicado no Methods Mol Biol (2015)

Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface

Por He, Xibing, Guvench, Olgun, MacKerell, Alexander D., Klein, Michael L.
Publicado em 2010

Reproducing Crystal Binding Modes of Ligand Functional Groups using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations

Por Raman, E. Prabhu, Yu, Wenbo, Guvench, Olgun, MacKerell, Alexander D.
Publicado em 2011

Peptide Backbone Sampling Convergence with the Adaptive Biasing Force Algorithm

Por Faller, Christina E., Reilly, Kyle A., Hills, Ronald D., Guvench, Olgun
Publicado em 2013

Identification of small molecular weight inhibitors of Src homology 2 domain-containing tyrosine phosphatase 2 (SHP-2) via in silico database screening combined with experimental a...

Por Yu, Wen-Mei, Guvench, Olgun, MacKerell, Alexander D., Qu, Cheng-Kui
Publicado em 2008